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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_SIRT1-0e91a22b/inputs/seq.fa: 1 curr_seq: _CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACCAUUACCUGAAGGGAAGCAUGAACAGCCUUUGACGUGGGAGUGGCGACUGCUGAGAGGGAACUGUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -285.465489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465489 (E_RNA) where: Base-Base interactions energy: -12.719 where: short stacking energy: -12.719 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -379.470242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.470242 (E_RNA) where: Base-Base interactions energy: -178.568 where: short stacking energy: -135.247 Base-Backbone interact. energy: 0.648 local terms energy: -201.549954 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -34.699 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: -350.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.735413 (E_RNA) where: Base-Base interactions energy: -151.529 where: short stacking energy: -141.571 Base-Backbone interact. energy: 0.140 local terms energy: -199.346629 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -35.888 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: -328.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.717168 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.579 local terms energy: -181.468726 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -31.260 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: -321.334478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.334478 (E_RNA) where: Base-Base interactions energy: -144.649 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.176 local terms energy: -176.510110 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -20.011 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: -304.847914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.847914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.847914 (E_RNA) where: Base-Base interactions energy: -142.165 where: short stacking energy: -98.222 Base-Backbone interact. energy: 0.250 local terms energy: -162.932947 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -17.126 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: -311.058810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.058810 (E_RNA) where: Base-Base interactions energy: -128.870 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.090 local terms energy: -182.099488 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -32.425 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: -285.848145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.848145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.848145 (E_RNA) where: Base-Base interactions energy: -15.339 where: short stacking energy: -15.339 Base-Backbone interact. energy: -0.000 local terms energy: -270.508882 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -285.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710867 (E_RNA) where: Base-Base interactions energy: -15.340 where: short stacking energy: -15.340 Base-Backbone interact. energy: -0.000 local terms energy: -270.370744 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -30.707 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: -286.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.310650 (E_RNA) where: Base-Base interactions energy: -15.837 where: short stacking energy: -15.837 Base-Backbone interact. energy: -0.000 local terms energy: -270.473652 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -30.810 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: -286.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.701433 (E_RNA) where: Base-Base interactions energy: -15.838 where: short stacking energy: -15.838 Base-Backbone interact. energy: -0.000 local terms energy: -270.863517 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -30.810 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: -438.763195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.763195 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -169.749 Base-Backbone interact. energy: 0.473 local terms energy: -211.157748 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -42.513 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: 3 Temperature: 0.950000 Total energy: -405.858448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.858448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.858448 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.206 local terms energy: -205.355690 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -463.231101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.231101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.231101 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.237 local terms energy: -198.841876 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.299 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: 3 Temperature: 1.050000 Total energy: -393.104462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.104462 (E_RNA) where: Base-Base interactions energy: -216.665 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.972 local terms energy: -175.467452 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -27.401 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -318.822682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.822682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822682 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -98.008 Base-Backbone interact. energy: 2.686 local terms energy: -160.827628 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -11.018 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: 3 Temperature: 1.150000 Total energy: -273.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.381642 (E_RNA) where: Base-Base interactions energy: -107.723 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.405 local terms energy: -165.253505 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -18.207 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: 3 Temperature: 1.200000 Total energy: -285.723698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.723698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.723698 (E_RNA) where: Base-Base interactions energy: -127.847 where: short stacking energy: -96.200 Base-Backbone interact. energy: -1.082 local terms energy: -156.794392 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -6.832 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -255.927473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.927473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.927473 (E_RNA) where: Base-Base interactions energy: -108.706 where: short stacking energy: -78.798 Base-Backbone interact. energy: -2.567 local terms energy: -144.654241 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -2.596 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -212.408740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.408740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.408740 (E_RNA) where: Base-Base interactions energy: -72.955 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.590 local terms energy: -138.864037 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -200.768960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.768960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768960 (E_RNA) where: Base-Base interactions energy: -84.466 where: short stacking energy: -67.232 Base-Backbone interact. energy: 1.232 local terms energy: -117.534092 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: 10.104 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: 4 Temperature: 0.900000 Total energy: -435.595022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.595022 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.980 local terms energy: -207.504660 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -39.508 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: 4 Temperature: 0.950000 Total energy: -425.057773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.057773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.057773 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -168.237 Base-Backbone interact. energy: 0.175 local terms energy: -191.580011 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -38.559 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: 4 Temperature: 1.000000 Total energy: -453.522012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.522012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522012 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.264 local terms energy: -204.456685 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -44.974 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: 4 Temperature: 1.050000 Total energy: -429.108126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.108126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.108126 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -137.360 Base-Backbone interact. energy: -1.011 local terms energy: -183.165699 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -23.055 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -349.005231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.005231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.005231 (E_RNA) where: Base-Base interactions energy: -185.451 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.966 local terms energy: -162.588579 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -13.733 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: 4 Temperature: 1.150000 Total energy: -301.927921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.927921 (E_RNA) where: Base-Base interactions energy: -146.979 where: short stacking energy: -99.051 Base-Backbone interact. energy: -1.609 local terms energy: -153.339626 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -15.734 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -257.342609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.342609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.342609 (E_RNA) where: Base-Base interactions energy: -117.788 where: short stacking energy: -87.446 Base-Backbone interact. energy: -2.424 local terms energy: -137.131128 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -7.258 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -256.213644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.213644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.213644 (E_RNA) where: Base-Base interactions energy: -120.334 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.893 local terms energy: -134.987388 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -221.006569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.006569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.006569 (E_RNA) where: Base-Base interactions energy: -85.388 where: short stacking energy: -66.260 Base-Backbone interact. energy: 1.825 local terms energy: -137.443159 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -199.506367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.506367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.506367 (E_RNA) where: Base-Base interactions energy: -87.158 where: short stacking energy: -72.009 Base-Backbone interact. energy: -2.576 local terms energy: -109.772582 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: 5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -485.886114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886114 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -176.016 Base-Backbone interact. energy: -1.353 local terms energy: -216.354337 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -44.313 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -521.149526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149526 (E_RNA) where: Base-Base interactions energy: -320.547 where: short stacking energy: -165.621 Base-Backbone interact. energy: -1.301 local terms energy: -199.301354 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -36.804 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -487.008633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.008633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.008633 (E_RNA) where: Base-Base interactions energy: -283.193 where: short stacking energy: -156.331 Base-Backbone interact. energy: -1.554 local terms energy: -202.261784 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -37.379 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: -473.248887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.248887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248887 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -153.288 Base-Backbone interact. energy: -4.054 local terms energy: -178.679122 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -31.458 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -305.243572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.243572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.243572 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -90.116 Base-Backbone interact. energy: 0.038 local terms energy: -148.526748 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -8.108 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: 5 Temperature: 1.150000 Total energy: -302.462296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.462296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462296 (E_RNA) where: Base-Base interactions energy: -135.111 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.522 local terms energy: -166.828983 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -9.045 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -297.808876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.808876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808876 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -103.631 Base-Backbone interact. energy: 0.116 local terms energy: -147.614530 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -11.297 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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -288.981601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.981601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.981601 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -81.975 Base-Backbone interact. energy: 0.458 local terms energy: -143.966822 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: 0.435 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -222.166761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.166761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.166761 (E_RNA) where: Base-Base interactions energy: -101.711 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.134 local terms energy: -120.322353 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -222.069487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069487 (E_RNA) where: Base-Base interactions energy: -99.974 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.698 local terms energy: -121.396992 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -1.187 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -560.346020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346020 (E_RNA) where: Base-Base interactions energy: -355.864 where: short stacking energy: -182.990 Base-Backbone interact. energy: -1.289 local terms energy: -203.192352 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -42.049 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -497.219164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.219164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.219164 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -170.885 Base-Backbone interact. energy: -1.445 local terms energy: -193.257151 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -41.351 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: -463.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892345 (E_RNA) where: Base-Base interactions energy: -267.486 where: short stacking energy: -146.649 Base-Backbone interact. energy: -1.632 local terms energy: -194.774210 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -455.000587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000587 (E_RNA) where: Base-Base interactions energy: -290.597 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.902 local terms energy: -165.306017 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -19.441 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -410.738749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.738749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.738749 (E_RNA) where: Base-Base interactions energy: -226.960 where: short stacking energy: -133.584 Base-Backbone interact. energy: 0.576 local terms energy: -184.354389 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -32.895 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: 6 Temperature: 1.150000 Total energy: -305.535120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.535120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.535120 (E_RNA) where: Base-Base interactions energy: -152.363 where: short stacking energy: -95.457 Base-Backbone interact. energy: -2.192 local terms energy: -150.979747 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -10.943 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: 6 Temperature: 1.200000 Total energy: -318.728955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.728955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.728955 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -105.282 Base-Backbone interact. energy: -1.106 local terms energy: -156.817297 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -19.432 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -284.859964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.859964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.859964 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -81.231 Base-Backbone interact. energy: 1.306 local terms energy: -143.476949 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: 0.490 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -225.413076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.413076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.413076 (E_RNA) where: Base-Base interactions energy: -93.823 where: short stacking energy: -73.939 Base-Backbone interact. energy: 2.068 local terms energy: -133.658319 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -2.511 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: 6 Temperature: 1.350000 Total energy: -195.715037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.715037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.715037 (E_RNA) where: Base-Base interactions energy: -83.653 where: short stacking energy: -57.315 Base-Backbone interact. energy: 0.140 local terms energy: -112.201201 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: 12.213 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -583.391806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391806 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -161.425 Base-Backbone interact. energy: -2.151 local terms energy: -217.544795 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -44.353 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -565.859303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859303 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -187.174 Base-Backbone interact. energy: -2.126 local terms energy: -226.114468 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -46.217 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -511.811104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.811104 (E_RNA) where: Base-Base interactions energy: -303.990 where: short stacking energy: -148.063 Base-Backbone interact. energy: -2.534 local terms energy: -205.287721 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -45.843 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: 7 Temperature: 1.050000 Total energy: -453.715146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.715146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715146 (E_RNA) where: Base-Base interactions energy: -272.567 where: short stacking energy: -133.521 Base-Backbone interact. energy: 1.861 local terms energy: -183.009182 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -30.687 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -502.817952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.817952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.817952 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -138.524 Base-Backbone interact. energy: -1.190 local terms energy: -177.226440 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -22.274 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: 7 Temperature: 1.150000 Total energy: -316.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.286557 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.328 local terms energy: -154.179703 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -358.389018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.389018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.389018 (E_RNA) where: Base-Base interactions energy: -217.735 where: short stacking energy: -94.843 Base-Backbone interact. energy: 2.974 local terms energy: -143.628202 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -9.785 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -283.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.661714 (E_RNA) where: Base-Base interactions energy: -127.886 where: short stacking energy: -73.811 Base-Backbone interact. energy: -0.354 local terms energy: -155.422177 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -1.799 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -222.737331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.737331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.737331 (E_RNA) where: Base-Base interactions energy: -80.821 where: short stacking energy: -70.022 Base-Backbone interact. energy: 1.024 local terms energy: -142.940160 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -7.669 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: 7 Temperature: 1.350000 Total energy: -210.817502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.817502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.817502 (E_RNA) where: Base-Base interactions energy: -78.323 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.367 local terms energy: -132.127646 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: 9.543 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -608.479411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.479411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.479411 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -186.383 Base-Backbone interact. energy: -0.787 local terms energy: -218.662347 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -49.556 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -564.179682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179682 (E_RNA) where: Base-Base interactions energy: -349.537 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.271 local terms energy: -214.371425 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -43.315 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -558.300110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300110 (E_RNA) where: Base-Base interactions energy: -364.090 where: short stacking energy: -157.998 Base-Backbone interact. energy: -1.356 local terms energy: -192.853542 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -34.004 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: 8 Temperature: 1.050000 Total energy: -464.878338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878338 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.458 local terms energy: -173.166432 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -31.820 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -527.694271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.694271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.694271 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.853 local terms energy: -173.283038 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -31.104 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: 8 Temperature: 1.150000 Total energy: -391.689042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.689042 (E_RNA) where: Base-Base interactions energy: -239.215 where: short stacking energy: -100.097 Base-Backbone interact. energy: -1.155 local terms energy: -151.319272 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -6.612 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: 8 Temperature: 1.200000 Total energy: -390.559119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559119 (E_RNA) where: Base-Base interactions energy: -234.462 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.884 local terms energy: -155.213311 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -25.834 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -312.401896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.401896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.401896 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -78.522 Base-Backbone interact. energy: -1.185 local terms energy: -158.111248 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -10.816 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -220.908907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.908907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908907 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -75.028 Base-Backbone interact. energy: -1.444 local terms energy: -135.247326 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -204.625904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.625904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.625904 (E_RNA) where: Base-Base interactions energy: -71.384 where: short stacking energy: -66.860 Base-Backbone interact. energy: -1.177 local terms energy: -132.064340 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -0.957 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -626.081948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.081948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.081948 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -188.960 Base-Backbone interact. energy: -0.899 local terms energy: -232.677408 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -52.447 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -571.319448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319448 (E_RNA) where: Base-Base interactions energy: -360.704 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.279 local terms energy: -210.336601 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -34.734 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: 9 Temperature: 1.000000 Total energy: -556.950394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.950394 (E_RNA) where: Base-Base interactions energy: -369.110 where: short stacking energy: -152.083 Base-Backbone interact. energy: -1.289 local terms energy: -186.550991 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -37.586 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: 9 Temperature: 1.050000 Total energy: -566.191966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191966 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -167.806 Base-Backbone interact. energy: -1.019 local terms energy: -179.664441 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.079 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -404.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851622 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.798 local terms energy: -166.999050 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -24.248 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: 9 Temperature: 1.150000 Total energy: -422.538599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.538599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.538599 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -134.095 Base-Backbone interact. energy: 0.943 local terms energy: -152.823298 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -19.386 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: 9 Temperature: 1.200000 Total energy: -409.574364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.574364 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -116.082 Base-Backbone interact. energy: 0.084 local terms energy: -157.906718 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -15.312 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -240.787629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787629 (E_RNA) where: Base-Base interactions energy: -103.684 where: short stacking energy: -85.485 Base-Backbone interact. energy: 1.115 local terms energy: -138.219139 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -12.885 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: 9 Temperature: 1.300000 Total energy: -235.938424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.938424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938424 (E_RNA) where: Base-Base interactions energy: -109.971 where: short stacking energy: -80.208 Base-Backbone interact. energy: -1.404 local terms energy: -124.563094 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -211.972693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.972693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.972693 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -72.407 Base-Backbone interact. energy: 0.040 local terms energy: -116.841521 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: 1.960 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -628.576269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.576269 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.835 local terms energy: -223.591680 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -52.227 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -598.803629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803629 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -158.538 Base-Backbone interact. energy: -2.729 local terms energy: -204.436091 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -34.879 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -584.146389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146389 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -157.121 Base-Backbone interact. energy: -1.607 local terms energy: -194.240419 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -33.028 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -549.395419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395419 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -143.179 Base-Backbone interact. energy: -1.489 local terms energy: -188.990735 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -31.745 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -413.953831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.953831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.953831 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.251 local terms energy: -161.960961 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -14.394 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -386.429746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.429746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429746 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -127.557 Base-Backbone interact. energy: -1.020 local terms energy: -155.063607 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -31.563 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: 10 Temperature: 1.200000 Total energy: -379.277704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.277704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.277704 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -113.214 Base-Backbone interact. energy: 0.364 local terms energy: -156.387734 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -15.541 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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -246.830727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.830727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.830727 (E_RNA) where: Base-Base interactions energy: -98.237 where: short stacking energy: -93.916 Base-Backbone interact. energy: -1.201 local terms energy: -147.392939 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -7.517 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -229.289309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289309 (E_RNA) where: Base-Base interactions energy: -113.701 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.863 local terms energy: -114.724828 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -212.344551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.344551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.344551 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -41.502 Base-Backbone interact. energy: 0.459 local terms energy: -139.000307 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: 3.802 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -660.692049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.692049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.692049 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -200.258 Base-Backbone interact. energy: -2.492 local terms energy: -217.989464 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -53.961 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: 11 Temperature: 0.950000 Total energy: -612.005673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.005673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.005673 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -182.219 Base-Backbone interact. energy: -2.714 local terms energy: -183.987289 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -35.059 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -564.980607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980607 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.543 local terms energy: -188.492373 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -31.178 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: 11 Temperature: 1.050000 Total energy: -595.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997331 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.730 local terms energy: -177.934046 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -33.333 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -502.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358499 (E_RNA) where: Base-Base interactions energy: -318.191 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.354 local terms energy: -183.813343 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -429.425104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425104 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -149.782 Base-Backbone interact. energy: 1.340 local terms energy: -168.287603 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -32.417 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -360.277135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.277135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.277135 (E_RNA) where: Base-Base interactions energy: -196.742 where: short stacking energy: -115.767 Base-Backbone interact. energy: 0.342 local terms energy: -163.877241 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -17.608 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: 11 Temperature: 1.250000 Total energy: -230.244191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.244191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.244191 (E_RNA) where: Base-Base interactions energy: -111.443 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.944 local terms energy: -117.857784 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 4.564 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502418 (E_RNA) where: Base-Base interactions energy: -83.383 where: short stacking energy: -54.191 Base-Backbone interact. energy: -1.281 local terms energy: -135.838986 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: 4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -209.177412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.177412 (E_RNA) where: Base-Base interactions energy: -76.447 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.504 local terms energy: -132.226305 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -655.271226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.271226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.271226 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -198.427 Base-Backbone interact. energy: -0.859 local terms energy: -234.306188 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -54.598 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: 12 Temperature: 0.950000 Total energy: -614.950096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.950096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.950096 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.655 local terms energy: -188.921474 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -36.995 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: 12 Temperature: 1.000000 Total energy: -645.813136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.813136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.813136 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -180.236 Base-Backbone interact. energy: -1.024 local terms energy: -202.615176 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -42.021 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -521.615465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.615465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.615465 (E_RNA) where: Base-Base interactions energy: -327.883 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.239 local terms energy: -193.493958 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -38.545 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -523.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257028 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.744 local terms energy: -174.586214 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -455.761166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.761166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.761166 (E_RNA) where: Base-Base interactions energy: -268.244 where: short stacking energy: -148.274 Base-Backbone interact. energy: -1.295 local terms energy: -186.221828 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -36.662 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -367.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.969051 (E_RNA) where: Base-Base interactions energy: -210.111 where: short stacking energy: -113.337 Base-Backbone interact. energy: -1.350 local terms energy: -156.507182 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -15.975 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: 12 Temperature: 1.250000 Total energy: -231.381221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.381221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.381221 (E_RNA) where: Base-Base interactions energy: -98.448 where: short stacking energy: -80.526 Base-Backbone interact. energy: 0.691 local terms energy: -133.623860 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -7.495 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: 12 Temperature: 1.300000 Total energy: -230.894924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.894924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.894924 (E_RNA) where: Base-Base interactions energy: -99.381 where: short stacking energy: -69.440 Base-Backbone interact. energy: -3.463 local terms energy: -128.051080 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: 0.456 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: 12 Temperature: 1.350000 Total energy: -207.238863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.238863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.238863 (E_RNA) where: Base-Base interactions energy: -65.917 where: short stacking energy: -56.020 Base-Backbone interact. energy: -1.179 local terms energy: -140.143131 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -6.102 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -644.429579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.429579 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -199.320 Base-Backbone interact. energy: -2.831 local terms energy: -220.164430 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -56.350 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -657.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.011871 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -179.054 Base-Backbone interact. energy: -3.748 local terms energy: -213.549417 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -44.134 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -591.668646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668646 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -146.730 Base-Backbone interact. energy: -2.075 local terms energy: -198.418435 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -31.437 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -542.776755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.776755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776755 (E_RNA) where: Base-Base interactions energy: -350.316 where: short stacking energy: -162.629 Base-Backbone interact. energy: -2.481 local terms energy: -189.979628 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -27.057 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -573.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501767 (E_RNA) where: Base-Base interactions energy: -365.434 where: short stacking energy: -151.548 Base-Backbone interact. energy: 1.924 local terms energy: -209.990837 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -43.880 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.895793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.895793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.895793 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.400 local terms energy: -189.548497 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -34.632 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: 13 Temperature: 1.200000 Total energy: -369.372632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.372632 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -102.164 Base-Backbone interact. energy: -0.114 local terms energy: -146.089688 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -13.390 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -250.931334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.931334 (E_RNA) where: Base-Base interactions energy: -104.762 where: short stacking energy: -76.780 Base-Backbone interact. energy: -2.883 local terms energy: -143.285514 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -7.293 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -237.927879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.927879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.927879 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.984 local terms energy: -130.383450 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -1.757 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: 13 Temperature: 1.350000 Total energy: -227.051401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.051401 (E_RNA) where: Base-Base interactions energy: -82.517 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.798 local terms energy: -143.736731 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: 4.566 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -683.002403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.002403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.002403 (E_RNA) where: Base-Base interactions energy: -451.789 where: short stacking energy: -190.099 Base-Backbone interact. energy: -1.407 local terms energy: -229.805883 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -56.864 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -638.079676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.079676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.079676 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -208.033 Base-Backbone interact. energy: -1.258 local terms energy: -228.251779 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -58.668 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -587.762601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762601 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -160.483 Base-Backbone interact. energy: -1.688 local terms energy: -184.951603 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -34.714 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -523.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322035 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -166.349 Base-Backbone interact. energy: -2.295 local terms energy: -209.490358 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -41.373 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -601.527531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527531 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.442 local terms energy: -201.380160 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -43.616 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -450.303072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.303072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.303072 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -130.342 Base-Backbone interact. energy: -1.289 local terms energy: -174.639922 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -35.572 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: 14 Temperature: 1.200000 Total energy: -368.247758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.247758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.247758 (E_RNA) where: Base-Base interactions energy: -204.327 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.434 local terms energy: -163.486812 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -22.891 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -269.293368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.293368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.293368 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.229 local terms energy: -139.668173 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -5.127 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -246.670084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.670084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.670084 (E_RNA) where: Base-Base interactions energy: -104.042 where: short stacking energy: -72.310 Base-Backbone interact. energy: -1.231 local terms energy: -141.397429 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -3.837 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: 14 Temperature: 1.350000 Total energy: -189.131717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.131717 (E_RNA) where: Base-Base interactions energy: -71.286 where: short stacking energy: -65.139 Base-Backbone interact. energy: -1.863 local terms energy: -115.981871 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: 10.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -694.325503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.325503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.325503 (E_RNA) where: Base-Base interactions energy: -483.566 where: short stacking energy: -194.826 Base-Backbone interact. energy: -2.057 local terms energy: -208.703248 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -649.777966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.777966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.777966 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -204.948 Base-Backbone interact. energy: -2.454 local terms energy: -223.209696 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -50.743 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -595.269119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269119 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.990 local terms energy: -194.458385 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -31.785 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -613.567748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.567748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.567748 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -190.291 Base-Backbone interact. energy: -0.854 local terms energy: -212.426011 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -52.381 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -469.935645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.935645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.935645 (E_RNA) where: Base-Base interactions energy: -293.271 where: short stacking energy: -134.152 Base-Backbone interact. energy: -1.226 local terms energy: -175.438120 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -26.182 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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -491.690562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690562 (E_RNA) where: Base-Base interactions energy: -307.287 where: short stacking energy: -159.531 Base-Backbone interact. energy: 0.242 local terms energy: -184.645852 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.000 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: 15 Temperature: 1.200000 Total energy: -414.328192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.328192 (E_RNA) where: Base-Base interactions energy: -243.036 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.625 local terms energy: -170.667104 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -29.300 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -281.613825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.613825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.613825 (E_RNA) where: Base-Base interactions energy: -133.052 where: short stacking energy: -93.368 Base-Backbone interact. energy: -1.218 local terms energy: -147.343761 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -10.033 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -208.441757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.441757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.441757 (E_RNA) where: Base-Base interactions energy: -71.432 where: short stacking energy: -58.446 Base-Backbone interact. energy: -1.632 local terms energy: -135.377638 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: 0.659 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: 15 Temperature: 1.350000 Total energy: -239.477814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.477814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477814 (E_RNA) where: Base-Base interactions energy: -120.663 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.656 local terms energy: -118.158856 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: 2.788 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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -685.774673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.774673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.774673 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -181.888 Base-Backbone interact. energy: -1.991 local terms energy: -213.359248 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -49.838 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -631.960810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.960810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.960810 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -190.713 Base-Backbone interact. energy: 1.453 local terms energy: -227.595893 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -43.682 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -608.676786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.676786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676786 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.659 local terms energy: -204.093479 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -45.748 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -612.510365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.510365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.510365 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -173.532 Base-Backbone interact. energy: -2.865 local terms energy: -212.472192 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.175 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -550.759243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759243 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -170.720 Base-Backbone interact. energy: -1.414 local terms energy: -195.113915 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.206 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -466.593902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.593902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.593902 (E_RNA) where: Base-Base interactions energy: -300.783 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.722 local terms energy: -165.089631 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -22.444 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: 16 Temperature: 1.200000 Total energy: -449.371580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.371580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.371580 (E_RNA) where: Base-Base interactions energy: -258.859 where: short stacking energy: -154.951 Base-Backbone interact. energy: -2.093 local terms energy: -188.419663 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -34.808 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -309.755382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.755382 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -90.741 Base-Backbone interact. energy: 1.220 local terms energy: -167.574796 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -17.878 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -255.486198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.486198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.486198 (E_RNA) where: Base-Base interactions energy: -102.012 where: short stacking energy: -70.868 Base-Backbone interact. energy: -0.497 local terms energy: -152.976695 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -200.567124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.567124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.567124 (E_RNA) where: Base-Base interactions energy: -59.442 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.454 local terms energy: -140.670801 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -5.675 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -693.747054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.747054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.747054 (E_RNA) where: Base-Base interactions energy: -477.164 where: short stacking energy: -193.484 Base-Backbone interact. energy: -0.742 local terms energy: -215.841377 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -54.379 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -659.798879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.798879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.798879 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -196.448 Base-Backbone interact. energy: -1.258 local terms energy: -220.665412 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -47.756 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -615.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.311547 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -168.634 Base-Backbone interact. energy: -1.851 local terms energy: -217.884031 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -45.806 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: 17 Temperature: 1.050000 Total energy: -596.929366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929366 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -192.161 Base-Backbone interact. energy: -0.288 local terms energy: -214.013938 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -57.063 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -605.128695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.128695 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -182.251 Base-Backbone interact. energy: -0.839 local terms energy: -215.940133 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -478.795098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.795098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.795098 (E_RNA) where: Base-Base interactions energy: -288.601 where: short stacking energy: -139.377 Base-Backbone interact. energy: -2.971 local terms energy: -187.223016 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -33.005 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -454.335747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335747 (E_RNA) where: Base-Base interactions energy: -274.552 where: short stacking energy: -126.512 Base-Backbone interact. energy: -0.583 local terms energy: -179.200965 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -17.709 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -324.852556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.852556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.852556 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -98.352 Base-Backbone interact. energy: 0.755 local terms energy: -163.060226 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -4.482 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: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -270.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475116 (E_RNA) where: Base-Base interactions energy: -114.196 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.622 local terms energy: -155.657120 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -199.283677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.283677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.283677 (E_RNA) where: Base-Base interactions energy: -81.596 where: short stacking energy: -63.763 Base-Backbone interact. energy: 2.606 local terms energy: -120.294191 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: 8.246 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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -688.221040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.221040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.221040 (E_RNA) where: Base-Base interactions energy: -478.641 where: short stacking energy: -169.043 Base-Backbone interact. energy: -2.462 local terms energy: -207.117833 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -43.854 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -671.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.962606 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -202.569 Base-Backbone interact. energy: -2.194 local terms energy: -223.054930 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -50.497 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: 18 Temperature: 1.000000 Total energy: -644.048126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.048126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.048126 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -209.123 Base-Backbone interact. energy: -1.319 local terms energy: -201.102544 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -54.074 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: 18 Temperature: 1.050000 Total energy: -571.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244002 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.377 local terms energy: -199.553998 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -43.471 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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -595.795886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795886 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -181.534 Base-Backbone interact. energy: -0.052 local terms energy: -201.342046 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -485.091422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.091422 (E_RNA) where: Base-Base interactions energy: -290.983 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.616 local terms energy: -193.492316 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -29.696 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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -420.330232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.330232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.330232 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -133.906 Base-Backbone interact. energy: -1.012 local terms energy: -179.304396 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -33.265 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -322.470396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.470396 (E_RNA) where: Base-Base interactions energy: -178.048 where: short stacking energy: -86.847 Base-Backbone interact. energy: -1.982 local terms energy: -142.440072 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -11.718 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -290.625024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.625024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.625024 (E_RNA) where: Base-Base interactions energy: -149.502 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.525 local terms energy: -140.597514 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -207.413319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.413319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.413319 (E_RNA) where: Base-Base interactions energy: -76.202 where: short stacking energy: -71.748 Base-Backbone interact. energy: 2.405 local terms energy: -133.616095 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -0.905 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -682.508322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.508322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.508322 (E_RNA) where: Base-Base interactions energy: -476.182 where: short stacking energy: -159.886 Base-Backbone interact. energy: -2.975 local terms energy: -203.351163 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -682.854743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.854743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.854743 (E_RNA) where: Base-Base interactions energy: -457.224 where: short stacking energy: -206.696 Base-Backbone interact. energy: -1.983 local terms energy: -223.646865 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -58.072 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: 19 Temperature: 1.000000 Total energy: -651.169925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.169925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.169925 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.739 local terms energy: -217.061434 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.676 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -601.780232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780232 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -173.588 Base-Backbone interact. energy: -1.565 local terms energy: -205.656092 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -40.648 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -567.621321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621321 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -173.797 Base-Backbone interact. energy: -1.265 local terms energy: -197.996417 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -476.897026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.897026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897026 (E_RNA) where: Base-Base interactions energy: -313.463 where: short stacking energy: -149.646 Base-Backbone interact. energy: 1.862 local terms energy: -165.295986 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -31.502 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -416.964704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.964704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.964704 (E_RNA) where: Base-Base interactions energy: -254.265 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.327 local terms energy: -162.372985 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -20.116 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -302.573720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.573720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.573720 (E_RNA) where: Base-Base interactions energy: -163.888 where: short stacking energy: -98.501 Base-Backbone interact. energy: 6.220 local terms energy: -144.905800 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -7.967 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -269.813624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.813624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.813624 (E_RNA) where: Base-Base interactions energy: -131.077 where: short stacking energy: -80.194 Base-Backbone interact. energy: 0.749 local terms energy: -139.485960 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -244.143924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.143924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.143924 (E_RNA) where: Base-Base interactions energy: -117.039 where: short stacking energy: -60.033 Base-Backbone interact. energy: -2.246 local terms energy: -124.858873 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: 5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -686.304338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.304338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.304338 (E_RNA) where: Base-Base interactions energy: -460.357 where: short stacking energy: -228.532 Base-Backbone interact. energy: -0.602 local terms energy: -225.344950 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -59.090 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -668.678391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.678391 (E_RNA) where: Base-Base interactions energy: -465.085 where: short stacking energy: -176.595 Base-Backbone interact. energy: -0.784 local terms energy: -202.809241 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.840 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -666.488812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.488812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.488812 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -204.048 Base-Backbone interact. energy: -1.254 local terms energy: -219.905224 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -619.195904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.195904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.195904 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -197.067 Base-Backbone interact. energy: -0.319 local terms energy: -208.885212 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -563.358169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358169 (E_RNA) where: Base-Base interactions energy: -374.920 where: short stacking energy: -174.522 Base-Backbone interact. energy: 0.442 local terms energy: -188.879938 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.742 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -550.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031413 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.632 local terms energy: -181.033569 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -29.618 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -412.997192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.997192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.997192 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -104.751 Base-Backbone interact. energy: 0.532 local terms energy: -164.484871 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -17.816 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -298.799927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.799927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.799927 (E_RNA) where: Base-Base interactions energy: -143.558 where: short stacking energy: -78.595 Base-Backbone interact. energy: 0.533 local terms energy: -155.775720 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -6.843 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -294.527420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.527420 (E_RNA) where: Base-Base interactions energy: -137.841 where: short stacking energy: -85.495 Base-Backbone interact. energy: 2.156 local terms energy: -158.842694 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -6.906 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: 20 Temperature: 1.350000 Total energy: -267.486456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.486456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.486456 (E_RNA) where: Base-Base interactions energy: -138.480 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.854 local terms energy: -128.152784 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -684.872913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.872913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.872913 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -216.581 Base-Backbone interact. energy: -1.483 local terms energy: -236.718284 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -58.339 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -670.776811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.776811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.776811 (E_RNA) where: Base-Base interactions energy: -460.061 where: short stacking energy: -196.465 Base-Backbone interact. energy: -0.111 local terms energy: -210.604529 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -47.365 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: 21 Temperature: 1.000000 Total energy: -645.749408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.749408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.749408 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -171.642 Base-Backbone interact. energy: -2.748 local terms energy: -207.848416 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -625.541300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.541300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.541300 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -198.605 Base-Backbone interact. energy: -2.038 local terms energy: -226.062918 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -576.778101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778101 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -174.825 Base-Backbone interact. energy: -0.822 local terms energy: -199.879182 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.512 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -514.427728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427728 (E_RNA) where: Base-Base interactions energy: -334.880 where: short stacking energy: -149.680 Base-Backbone interact. energy: -1.144 local terms energy: -178.404621 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -36.150 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -458.750931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750931 (E_RNA) where: Base-Base interactions energy: -297.208 where: short stacking energy: -124.550 Base-Backbone interact. energy: -2.158 local terms energy: -159.385586 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -25.955 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -291.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.297244 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.588 local terms energy: -149.085365 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -11.127 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -308.505520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.505520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505520 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -84.360 Base-Backbone interact. energy: 0.664 local terms energy: -153.221330 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -11.687 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: 21 Temperature: 1.350000 Total energy: -300.927600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.927600 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -99.929 Base-Backbone interact. energy: -2.075 local terms energy: -138.586843 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -686.713504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.713504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.713504 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -212.926 Base-Backbone interact. energy: -1.968 local terms energy: -233.872605 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -61.555 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -642.686495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.686495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.686495 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -194.073 Base-Backbone interact. energy: -1.303 local terms energy: -206.189342 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -644.944544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.944544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.944544 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -211.011 Base-Backbone interact. energy: -0.522 local terms energy: -229.843034 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -60.243 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: 22 Temperature: 1.050000 Total energy: -616.379165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.379165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.379165 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -139.255 Base-Backbone interact. energy: -2.795 local terms energy: -203.371780 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -572.078678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078678 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -179.236 Base-Backbone interact. energy: -0.649 local terms energy: -192.829469 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -41.727 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -533.277592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.277592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.277592 (E_RNA) where: Base-Base interactions energy: -337.297 where: short stacking energy: -154.841 Base-Backbone interact. energy: -1.279 local terms energy: -194.702362 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -42.800 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -455.511879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.511879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.511879 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -125.802 Base-Backbone interact. energy: -1.884 local terms energy: -168.059051 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -24.791 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -293.276057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.276057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.276057 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -78.964 Base-Backbone interact. energy: 1.706 local terms energy: -155.719746 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -1.018 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -318.327699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.327699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.327699 (E_RNA) where: Base-Base interactions energy: -167.170 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.613 local terms energy: -150.544787 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -294.763274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.763274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.763274 (E_RNA) where: Base-Base interactions energy: -163.056 where: short stacking energy: -91.059 Base-Backbone interact. energy: 0.308 local terms energy: -132.014894 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -676.402503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.402503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.402503 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -204.893 Base-Backbone interact. energy: -2.097 local terms energy: -233.904806 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -58.010 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -644.189202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.189202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.189202 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.580 local terms energy: -206.494294 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -55.473 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -659.542541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.542541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.542541 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -206.709 Base-Backbone interact. energy: -1.203 local terms energy: -226.263736 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -565.960595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960595 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -156.611 Base-Backbone interact. energy: -1.334 local terms energy: -180.829062 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -561.641445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.641445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641445 (E_RNA) where: Base-Base interactions energy: -349.746 where: short stacking energy: -166.926 Base-Backbone interact. energy: -2.825 local terms energy: -209.070819 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -41.381 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -535.130831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.130831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.130831 (E_RNA) where: Base-Base interactions energy: -348.180 where: short stacking energy: -146.756 Base-Backbone interact. energy: 0.958 local terms energy: -187.908500 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -38.436 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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -457.471254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.471254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.471254 (E_RNA) where: Base-Base interactions energy: -300.285 where: short stacking energy: -127.668 Base-Backbone interact. energy: -1.738 local terms energy: -155.448124 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -19.419 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -310.895118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.895118 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -100.408 Base-Backbone interact. energy: -1.120 local terms energy: -146.103781 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -3.640 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: 23 Temperature: 1.300000 Total energy: -262.567150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.567150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.567150 (E_RNA) where: Base-Base interactions energy: -120.298 where: short stacking energy: -90.796 Base-Backbone interact. energy: 0.894 local terms energy: -143.163485 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -285.366924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.366924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.366924 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -77.628 Base-Backbone interact. energy: 1.240 local terms energy: -152.087435 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -7.624 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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -681.509674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.509674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.509674 (E_RNA) where: Base-Base interactions energy: -451.510 where: short stacking energy: -224.246 Base-Backbone interact. energy: 0.971 local terms energy: -230.971047 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -60.419 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -657.179419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.179419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.179419 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -200.851 Base-Backbone interact. energy: -2.666 local terms energy: -219.282769 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -53.716 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -656.981506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.981506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.981506 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -192.752 Base-Backbone interact. energy: -1.294 local terms energy: -227.726408 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -56.064 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: 24 Temperature: 1.050000 Total energy: -584.824688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824688 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -163.876 Base-Backbone interact. energy: 0.048 local terms energy: -175.815961 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -579.824875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824875 (E_RNA) where: Base-Base interactions energy: -381.540 where: short stacking energy: -162.923 Base-Backbone interact. energy: 1.797 local terms energy: -200.081813 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -45.312 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -552.136137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136137 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -161.115 Base-Backbone interact. energy: -1.504 local terms energy: -184.229663 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -38.729 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -538.502191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.502191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.502191 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -151.772 Base-Backbone interact. energy: 0.739 local terms energy: -182.267699 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -32.402 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -294.977226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.977226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.977226 (E_RNA) where: Base-Base interactions energy: -161.666 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.558 local terms energy: -132.753393 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -3.165 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -278.892063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.892063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.892063 (E_RNA) where: Base-Base interactions energy: -134.162 where: short stacking energy: -83.650 Base-Backbone interact. energy: 1.015 local terms energy: -145.745815 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -259.696767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.696767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.696767 (E_RNA) where: Base-Base interactions energy: -117.575 where: short stacking energy: -68.820 Base-Backbone interact. energy: -1.377 local terms energy: -140.745086 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -10.430 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -702.637838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.637838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.637838 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -213.776 Base-Backbone interact. energy: 3.188 local terms energy: -233.457779 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -54.713 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -680.473664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.473664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.473664 (E_RNA) where: Base-Base interactions energy: -457.558 where: short stacking energy: -214.131 Base-Backbone interact. energy: -2.279 local terms energy: -220.636747 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -55.352 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -642.791827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.791827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.791827 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -196.550 Base-Backbone interact. energy: -0.591 local terms energy: -219.576512 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -56.699 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: 25 Temperature: 1.050000 Total energy: -610.179856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179856 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.568 local terms energy: -205.835627 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -601.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763889 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -185.082 Base-Backbone interact. energy: -1.493 local terms energy: -203.119253 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -49.204 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -580.975047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.975047 (E_RNA) where: Base-Base interactions energy: -390.193 where: short stacking energy: -187.204 Base-Backbone interact. energy: -0.516 local terms energy: -190.265875 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.764 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -479.497200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.497200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.497200 (E_RNA) where: Base-Base interactions energy: -306.412 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.565 local terms energy: -172.520220 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -38.760 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -304.170472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.170472 (E_RNA) where: Base-Base interactions energy: -169.519 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.466 local terms energy: -134.185781 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -3.942 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -303.856579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.856579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.856579 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -109.786 Base-Backbone interact. energy: 0.404 local terms energy: -138.438783 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -285.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.707096 (E_RNA) where: Base-Base interactions energy: -136.206 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.483 local terms energy: -149.017586 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -7.827 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -710.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.509684 (E_RNA) where: Base-Base interactions energy: -485.161 where: short stacking energy: -212.169 Base-Backbone interact. energy: -1.394 local terms energy: -223.955324 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -55.536 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -660.689508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.689508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.689508 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -193.196 Base-Backbone interact. energy: -1.066 local terms energy: -218.066551 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -49.107 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: 26 Temperature: 1.000000 Total energy: -658.164946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.164946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.164946 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -206.467 Base-Backbone interact. energy: -1.940 local terms energy: -232.456429 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -61.358 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: 26 Temperature: 1.050000 Total energy: -582.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560154 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -170.296 Base-Backbone interact. energy: -1.305 local terms energy: -194.564731 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -652.481141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.481141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.481141 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -189.575 Base-Backbone interact. energy: -1.497 local terms energy: -213.919286 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -55.682 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -568.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948862 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -171.537 Base-Backbone interact. energy: -1.165 local terms energy: -199.011426 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -46.417 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -445.487677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.487677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.487677 (E_RNA) where: Base-Base interactions energy: -285.923 where: short stacking energy: -142.339 Base-Backbone interact. energy: 0.719 local terms energy: -160.283831 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -28.186 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -292.513159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.513159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.513159 (E_RNA) where: Base-Base interactions energy: -153.898 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.566 local terms energy: -138.049173 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -5.183 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -290.112351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.112351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.112351 (E_RNA) where: Base-Base interactions energy: -136.421 where: short stacking energy: -78.689 Base-Backbone interact. energy: -2.182 local terms energy: -151.509388 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -253.425089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.425089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.425089 (E_RNA) where: Base-Base interactions energy: -114.161 where: short stacking energy: -63.521 Base-Backbone interact. energy: 0.167 local terms energy: -139.430776 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -3.435 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -702.430318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.430318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.430318 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -200.765 Base-Backbone interact. energy: -2.346 local terms energy: -221.006507 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -55.061 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -690.288428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.288428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.288428 (E_RNA) where: Base-Base interactions energy: -468.559 where: short stacking energy: -217.949 Base-Backbone interact. energy: -1.289 local terms energy: -220.440252 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -56.523 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: 27 Temperature: 1.000000 Total energy: -653.037216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.037216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.037216 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -198.904 Base-Backbone interact. energy: -1.300 local terms energy: -214.229626 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -649.580769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.580769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.580769 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -187.779 Base-Backbone interact. energy: -1.360 local terms energy: -210.136449 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -52.267 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: 27 Temperature: 1.100000 Total energy: -593.356448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356448 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -164.011 Base-Backbone interact. energy: 3.367 local terms energy: -199.813749 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -39.799 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -555.191608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.191608 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -151.351 Base-Backbone interact. energy: -2.647 local terms energy: -195.294228 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -35.801 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -395.328103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328103 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.583 local terms energy: -170.836092 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -21.798 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: 27 Temperature: 1.250000 Total energy: -313.632880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.632880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.632880 (E_RNA) where: Base-Base interactions energy: -158.577 where: short stacking energy: -81.579 Base-Backbone interact. energy: 0.344 local terms energy: -155.399745 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -12.473 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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -281.327323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.327323 (E_RNA) where: Base-Base interactions energy: -140.598 where: short stacking energy: -73.333 Base-Backbone interact. energy: 2.155 local terms energy: -142.883636 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -244.723441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.723441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.723441 (E_RNA) where: Base-Base interactions energy: -115.387 where: short stacking energy: -77.381 Base-Backbone interact. energy: -1.374 local terms energy: -127.961995 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -3.045 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -698.830325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.830325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.830325 (E_RNA) where: Base-Base interactions energy: -490.649 where: short stacking energy: -201.002 Base-Backbone interact. energy: -1.265 local terms energy: -206.916226 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -54.260 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -687.289452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.289452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.289452 (E_RNA) where: Base-Base interactions energy: -457.817 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.905 local terms energy: -228.567372 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -64.136 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: 28 Temperature: 1.000000 Total energy: -677.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.108424 (E_RNA) where: Base-Base interactions energy: -449.404 where: short stacking energy: -206.350 Base-Backbone interact. energy: -1.502 local terms energy: -226.201797 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -53.556 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -638.394964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.394964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.394964 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -192.154 Base-Backbone interact. energy: -0.041 local terms energy: -226.763820 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -58.347 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: 28 Temperature: 1.100000 Total energy: -631.230080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.230080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.230080 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -166.105 Base-Backbone interact. energy: -2.105 local terms energy: -200.290656 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -40.748 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -579.196901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196901 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -165.618 Base-Backbone interact. energy: -2.036 local terms energy: -209.667924 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -443.349164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.349164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.349164 (E_RNA) where: Base-Base interactions energy: -280.092 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.825 local terms energy: -162.432877 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -26.837 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: 28 Temperature: 1.250000 Total energy: -304.338757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.338757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.338757 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.522 local terms energy: -144.173617 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -13.313 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: 28 Temperature: 1.300000 Total energy: -261.938390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.938390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.938390 (E_RNA) where: Base-Base interactions energy: -126.524 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.332 local terms energy: -135.081566 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -4.195 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: 28 Temperature: 1.350000 Total energy: -258.486004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.486004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.486004 (E_RNA) where: Base-Base interactions energy: -131.434 where: short stacking energy: -82.369 Base-Backbone interact. energy: 0.564 local terms energy: -127.616071 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -10.681 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -714.530794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.530794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.530794 (E_RNA) where: Base-Base interactions energy: -473.388 where: short stacking energy: -214.548 Base-Backbone interact. energy: -0.424 local terms energy: -240.718964 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -63.306 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -686.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.751004 (E_RNA) where: Base-Base interactions energy: -461.619 where: short stacking energy: -222.282 Base-Backbone interact. energy: -1.034 local terms energy: -224.098204 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -62.660 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: 29 Temperature: 1.000000 Total energy: -673.981896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.981896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.981896 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -197.185 Base-Backbone interact. energy: -1.487 local terms energy: -223.097927 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -60.655 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: 29 Temperature: 1.050000 Total energy: -622.485181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.485181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.485181 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -175.786 Base-Backbone interact. energy: -0.232 local terms energy: -202.534651 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -617.251923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.251923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.251923 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.197 local terms energy: -204.943882 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -51.729 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -553.978997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.978997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978997 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -163.365 Base-Backbone interact. energy: -1.822 local terms energy: -188.144323 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -40.253 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -430.480300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.480300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.480300 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.626 local terms energy: -167.665294 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -25.632 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: 29 Temperature: 1.250000 Total energy: -318.036337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.036337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.036337 (E_RNA) where: Base-Base interactions energy: -172.318 where: short stacking energy: -102.283 Base-Backbone interact. energy: -1.085 local terms energy: -144.632789 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -13.406 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: 29 Temperature: 1.300000 Total energy: -280.503171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503171 (E_RNA) where: Base-Base interactions energy: -129.478 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.950 local terms energy: -150.074965 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -4.393 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: 29 Temperature: 1.350000 Total energy: -242.060028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.060028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.060028 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.754 local terms energy: -116.387967 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -699.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.213105 (E_RNA) where: Base-Base interactions energy: -463.179 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.509 local terms energy: -235.525285 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -60.911 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -690.292582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.292582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.292582 (E_RNA) where: Base-Base interactions energy: -467.441 where: short stacking energy: -215.823 Base-Backbone interact. energy: -1.138 local terms energy: -221.713298 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -55.065 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: 30 Temperature: 1.000000 Total energy: -656.966524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.966524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.966524 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -187.792 Base-Backbone interact. energy: -1.017 local terms energy: -211.211001 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -681.401520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.401520 (E_RNA) where: Base-Base interactions energy: -461.360 where: short stacking energy: -201.867 Base-Backbone interact. energy: -2.004 local terms energy: -218.037441 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -54.527 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -620.319279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.319279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.319279 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -183.478 Base-Backbone interact. energy: -2.275 local terms energy: -198.839362 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -579.648420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648420 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -172.056 Base-Backbone interact. energy: -3.448 local terms energy: -196.405152 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -47.828 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -410.974824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.974824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.974824 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -100.928 Base-Backbone interact. energy: 0.765 local terms energy: -159.685091 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -9.120 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: 30 Temperature: 1.250000 Total energy: -310.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.324160 (E_RNA) where: Base-Base interactions energy: -160.699 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.555 local terms energy: -149.069675 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -10.137 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: 30 Temperature: 1.300000 Total energy: -282.588096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.588096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.588096 (E_RNA) where: Base-Base interactions energy: -138.801 where: short stacking energy: -74.815 Base-Backbone interact. energy: 3.000 local terms energy: -146.787159 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -5.057 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: 30 Temperature: 1.350000 Total energy: -209.590684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590684 (E_RNA) where: Base-Base interactions energy: -73.529 where: short stacking energy: -51.886 Base-Backbone interact. energy: 0.548 local terms energy: -136.609728 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: 7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -690.836245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.836245 (E_RNA) where: Base-Base interactions energy: -463.520 where: short stacking energy: -203.181 Base-Backbone interact. energy: -1.129 local terms energy: -226.186792 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -56.780 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -686.947716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.947716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.947716 (E_RNA) where: Base-Base interactions energy: -458.111 where: short stacking energy: -203.205 Base-Backbone interact. energy: -1.313 local terms energy: -227.523761 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -58.646 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: 31 Temperature: 1.000000 Total energy: -669.432836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.432836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.432836 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -183.376 Base-Backbone interact. energy: -1.523 local terms energy: -222.856433 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -660.668223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.668223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.668223 (E_RNA) where: Base-Base interactions energy: -448.568 where: short stacking energy: -203.125 Base-Backbone interact. energy: 2.170 local terms energy: -214.270384 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -55.334 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -597.061951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061951 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.068 local terms energy: -201.095806 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -585.413886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.413886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413886 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -181.228 Base-Backbone interact. energy: 3.913 local terms energy: -207.572077 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -44.148 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -444.709501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.709501 (E_RNA) where: Base-Base interactions energy: -277.145 where: short stacking energy: -133.356 Base-Backbone interact. energy: 1.952 local terms energy: -169.517100 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -24.148 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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -305.786635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.786635 (E_RNA) where: Base-Base interactions energy: -171.822 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.453 local terms energy: -133.510685 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -17.282 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -298.112014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.112014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.112014 (E_RNA) where: Base-Base interactions energy: -151.040 where: short stacking energy: -91.453 Base-Backbone interact. energy: 0.260 local terms energy: -147.332009 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -4.450 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: 31 Temperature: 1.350000 Total energy: -232.545880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.545880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.545880 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.335 local terms energy: -144.881285 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -699.162773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.162773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.162773 (E_RNA) where: Base-Base interactions energy: -454.986 where: short stacking energy: -205.740 Base-Backbone interact. energy: 0.041 local terms energy: -244.217325 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -64.322 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -693.736142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.736142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.736142 (E_RNA) where: Base-Base interactions energy: -473.797 where: short stacking energy: -217.142 Base-Backbone interact. energy: -1.028 local terms energy: -218.910804 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -57.047 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: 32 Temperature: 1.000000 Total energy: -666.293563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.293563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.293563 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -185.816 Base-Backbone interact. energy: 2.074 local terms energy: -226.012418 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -54.302 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: 32 Temperature: 1.050000 Total energy: -636.784769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.784769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.784769 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -182.176 Base-Backbone interact. energy: -2.901 local terms energy: -201.747257 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -605.402952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402952 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -183.835 Base-Backbone interact. energy: -1.232 local terms energy: -200.449815 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.405 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -543.720042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720042 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.841 local terms energy: -204.715623 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -42.570 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -441.630000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.630000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.630000 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -148.691 Base-Backbone interact. energy: 0.348 local terms energy: -159.220980 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -27.313 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -295.676723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676723 (E_RNA) where: Base-Base interactions energy: -136.114 where: short stacking energy: -92.414 Base-Backbone interact. energy: 0.307 local terms energy: -159.870186 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -9.782 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -315.533890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.533890 (E_RNA) where: Base-Base interactions energy: -170.659 where: short stacking energy: -93.712 Base-Backbone interact. energy: -2.276 local terms energy: -142.599586 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -5.106 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: 32 Temperature: 1.350000 Total energy: -194.455595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.455595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.455595 (E_RNA) where: Base-Base interactions energy: -82.484 where: short stacking energy: -69.761 Base-Backbone interact. energy: 1.693 local terms energy: -113.665192 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -702.053654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.053654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.053654 (E_RNA) where: Base-Base interactions energy: -470.269 where: short stacking energy: -205.735 Base-Backbone interact. energy: -1.741 local terms energy: -230.043611 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -56.885 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -694.860680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.860680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.860680 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -208.984 Base-Backbone interact. energy: -0.585 local terms energy: -228.796417 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -53.108 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: 33 Temperature: 1.000000 Total energy: -670.470745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.470745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.470745 (E_RNA) where: Base-Base interactions energy: -451.435 where: short stacking energy: -191.207 Base-Backbone interact. energy: 1.153 local terms energy: -220.188914 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.336 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: 33 Temperature: 1.050000 Total energy: -618.509826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.509826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.509826 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -163.996 Base-Backbone interact. energy: -1.109 local terms energy: -193.705334 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -38.352 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -619.269276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.269276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.269276 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -190.172 Base-Backbone interact. energy: -0.151 local terms energy: -211.970315 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -60.130 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -512.940557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.940557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.940557 (E_RNA) where: Base-Base interactions energy: -340.830 where: short stacking energy: -148.893 Base-Backbone interact. energy: 1.583 local terms energy: -173.693452 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -26.399 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -444.434979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.434979 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -120.281 Base-Backbone interact. energy: 2.331 local terms energy: -197.805332 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -26.072 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -298.661149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.661149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.661149 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -107.563 Base-Backbone interact. energy: -1.097 local terms energy: -151.117051 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -20.351 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -288.623590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.623590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623590 (E_RNA) where: Base-Base interactions energy: -137.031 where: short stacking energy: -99.299 Base-Backbone interact. energy: -1.031 local terms energy: -150.561583 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -21.148 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: 33 Temperature: 1.350000 Total energy: -200.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736917 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -64.928 Base-Backbone interact. energy: 2.779 local terms energy: -125.782992 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: 9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -698.857808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.857808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.857808 (E_RNA) where: Base-Base interactions energy: -469.120 where: short stacking energy: -211.255 Base-Backbone interact. energy: -1.335 local terms energy: -228.402388 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -62.393 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -702.800896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.800896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.800896 (E_RNA) where: Base-Base interactions energy: -491.434 where: short stacking energy: -207.525 Base-Backbone interact. energy: -1.850 local terms energy: -209.516348 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -57.407 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: 34 Temperature: 1.000000 Total energy: -676.026274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.026274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.026274 (E_RNA) where: Base-Base interactions energy: -466.212 where: short stacking energy: -181.745 Base-Backbone interact. energy: 0.762 local terms energy: -210.575611 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -669.633788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.633788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.633788 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -216.845 Base-Backbone interact. energy: -0.279 local terms energy: -219.631932 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -613.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017322 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -181.764 Base-Backbone interact. energy: -1.312 local terms energy: -177.559435 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -514.427363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427363 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -147.693 Base-Backbone interact. energy: -1.021 local terms energy: -196.182630 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -35.319 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -445.324881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.324881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.324881 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.679 local terms energy: -178.030366 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -32.677 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -299.824849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824849 (E_RNA) where: Base-Base interactions energy: -166.241 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.851 local terms energy: -132.732954 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -4.711 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -228.648625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648625 (E_RNA) where: Base-Base interactions energy: -92.196 where: short stacking energy: -69.902 Base-Backbone interact. energy: -1.016 local terms energy: -135.436579 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -303.626192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.626192 (E_RNA) where: Base-Base interactions energy: -172.567 where: short stacking energy: -71.579 Base-Backbone interact. energy: -1.925 local terms energy: -129.134405 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -703.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.878001 (E_RNA) where: Base-Base interactions energy: -479.024 where: short stacking energy: -216.091 Base-Backbone interact. energy: -1.416 local terms energy: -223.437240 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -62.351 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -702.219661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.219661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.219661 (E_RNA) where: Base-Base interactions energy: -475.358 where: short stacking energy: -205.694 Base-Backbone interact. energy: -2.497 local terms energy: -224.364617 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -61.129 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: 35 Temperature: 1.000000 Total energy: -670.601714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.601714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.601714 (E_RNA) where: Base-Base interactions energy: -462.687 where: short stacking energy: -182.663 Base-Backbone interact. energy: -3.459 local terms energy: -204.455757 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -640.430923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.430923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.430923 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -198.574 Base-Backbone interact. energy: -0.269 local terms energy: -219.578835 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -617.198303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.198303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.198303 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -184.410 Base-Backbone interact. energy: 0.386 local terms energy: -208.177490 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -52.107 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -513.101689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.101689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101689 (E_RNA) where: Base-Base interactions energy: -318.472 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.434 local terms energy: -194.194978 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -41.342 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -452.619697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.619697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.619697 (E_RNA) where: Base-Base interactions energy: -283.160 where: short stacking energy: -134.230 Base-Backbone interact. energy: -2.115 local terms energy: -167.343837 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -26.495 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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -336.220337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.220337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.220337 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -114.589 Base-Backbone interact. energy: -1.795 local terms energy: -152.252054 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -229.872304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.872304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.872304 (E_RNA) where: Base-Base interactions energy: -82.760 where: short stacking energy: -68.089 Base-Backbone interact. energy: -1.510 local terms energy: -145.601950 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -293.063669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.063669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.063669 (E_RNA) where: Base-Base interactions energy: -167.764 where: short stacking energy: -85.744 Base-Backbone interact. energy: 0.029 local terms energy: -125.329398 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -713.925787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.925787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.925787 (E_RNA) where: Base-Base interactions energy: -464.949 where: short stacking energy: -214.058 Base-Backbone interact. energy: -2.362 local terms energy: -246.614790 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -64.820 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -697.145912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.145912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.145912 (E_RNA) where: Base-Base interactions energy: -471.432 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.260 local terms energy: -225.454647 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -52.666 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: 36 Temperature: 1.000000 Total energy: -676.842441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.842441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.842441 (E_RNA) where: Base-Base interactions energy: -458.639 where: short stacking energy: -207.376 Base-Backbone interact. energy: 0.189 local terms energy: -218.393036 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -56.277 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: 36 Temperature: 1.050000 Total energy: -660.901151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.901151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.901151 (E_RNA) where: Base-Base interactions energy: -455.723 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.891 local terms energy: -204.287205 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -598.172767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172767 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -170.035 Base-Backbone interact. energy: 1.807 local terms energy: -200.595482 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -46.516 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -488.440182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.440182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440182 (E_RNA) where: Base-Base interactions energy: -310.368 where: short stacking energy: -140.584 Base-Backbone interact. energy: -1.421 local terms energy: -176.651238 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -27.989 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -478.684013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.684013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684013 (E_RNA) where: Base-Base interactions energy: -301.921 where: short stacking energy: -144.378 Base-Backbone interact. energy: -1.726 local terms energy: -175.037340 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -23.095 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -336.070142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070142 (E_RNA) where: Base-Base interactions energy: -196.196 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.455 local terms energy: -139.419315 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -12.089 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -279.181586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.181586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.181586 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -103.108 Base-Backbone interact. energy: 0.640 local terms energy: -129.836302 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -9.581 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: 36 Temperature: 1.350000 Total energy: -265.978670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978670 (E_RNA) where: Base-Base interactions energy: -143.073 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.739 local terms energy: -122.166287 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -718.045039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.045039 (E_RNA) where: Base-Base interactions energy: -469.406 where: short stacking energy: -205.136 Base-Backbone interact. energy: -1.351 local terms energy: -247.287907 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -65.460 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -683.715693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.715693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.715693 (E_RNA) where: Base-Base interactions energy: -462.891 where: short stacking energy: -202.226 Base-Backbone interact. energy: -2.171 local terms energy: -218.653744 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -47.686 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: 37 Temperature: 1.000000 Total energy: -683.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.003071 (E_RNA) where: Base-Base interactions energy: -456.193 where: short stacking energy: -210.317 Base-Backbone interact. energy: 0.920 local terms energy: -227.729357 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -60.526 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: 37 Temperature: 1.050000 Total energy: -645.684081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.684081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.684081 (E_RNA) where: Base-Base interactions energy: -451.963 where: short stacking energy: -170.589 Base-Backbone interact. energy: -1.158 local terms energy: -192.563522 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -638.731470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.731470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.731470 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -188.383 Base-Backbone interact. energy: -1.138 local terms energy: -221.455788 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -57.264 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -472.690807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.690807 (E_RNA) where: Base-Base interactions energy: -286.840 where: short stacking energy: -132.773 Base-Backbone interact. energy: -0.341 local terms energy: -185.509294 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -35.174 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -417.810904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.810904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.810904 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -108.641 Base-Backbone interact. energy: -1.761 local terms energy: -155.552123 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -13.146 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -326.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.769746 (E_RNA) where: Base-Base interactions energy: -170.149 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.270 local terms energy: -156.351670 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -5.527 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -311.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.021154 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.248 local terms energy: -140.951064 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -1.977 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: 37 Temperature: 1.350000 Total energy: -295.989006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.989006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.989006 (E_RNA) where: Base-Base interactions energy: -156.892 where: short stacking energy: -100.493 Base-Backbone interact. energy: -1.427 local terms energy: -137.669716 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -707.068047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.068047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.068047 (E_RNA) where: Base-Base interactions energy: -462.762 where: short stacking energy: -215.422 Base-Backbone interact. energy: -1.869 local terms energy: -242.436776 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -60.872 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -678.108119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.108119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.108119 (E_RNA) where: Base-Base interactions energy: -459.112 where: short stacking energy: -195.859 Base-Backbone interact. energy: -2.658 local terms energy: -216.337740 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -48.166 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: 38 Temperature: 1.000000 Total energy: -680.054842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.054842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.054842 (E_RNA) where: Base-Base interactions energy: -462.656 where: short stacking energy: -201.285 Base-Backbone interact. energy: -0.027 local terms energy: -217.371699 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -629.758619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.758619 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -167.251 Base-Backbone interact. energy: -1.427 local terms energy: -192.784251 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -628.790679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.790679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.790679 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -185.482 Base-Backbone interact. energy: -0.807 local terms energy: -207.733539 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -51.495 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -460.224619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.224619 (E_RNA) where: Base-Base interactions energy: -293.534 where: short stacking energy: -126.671 Base-Backbone interact. energy: -3.416 local terms energy: -163.273768 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -27.228 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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -446.588135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.588135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.588135 (E_RNA) where: Base-Base interactions energy: -254.525 where: short stacking energy: -133.140 Base-Backbone interact. energy: -1.439 local terms energy: -190.624608 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -37.234 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -339.906874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.906874 (E_RNA) where: Base-Base interactions energy: -172.027 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.596 local terms energy: -167.283923 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -12.375 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -303.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.274659 (E_RNA) where: Base-Base interactions energy: -141.441 where: short stacking energy: -92.156 Base-Backbone interact. energy: 1.536 local terms energy: -163.370062 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -13.495 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: 38 Temperature: 1.350000 Total energy: -271.558164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.558164 (E_RNA) where: Base-Base interactions energy: -153.553 where: short stacking energy: -100.029 Base-Backbone interact. energy: 0.899 local terms energy: -118.904355 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -718.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.584284 (E_RNA) where: Base-Base interactions energy: -489.476 where: short stacking energy: -214.255 Base-Backbone interact. energy: -0.271 local terms energy: -228.837699 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -61.404 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -690.627247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.627247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.627247 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -210.281 Base-Backbone interact. energy: 0.082 local terms energy: -223.242048 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -61.001 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -667.533637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.533637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.533637 (E_RNA) where: Base-Base interactions energy: -460.298 where: short stacking energy: -198.110 Base-Backbone interact. energy: 0.180 local terms energy: -207.415572 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -56.228 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: 39 Temperature: 1.050000 Total energy: -629.653676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.653676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.653676 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.982 local terms energy: -201.308690 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -624.589001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.589001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.589001 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -183.118 Base-Backbone interact. energy: 0.203 local terms energy: -209.466413 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -47.105 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -511.659708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.659708 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.122 local terms energy: -170.697229 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -40.977 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -420.639582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.639582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.639582 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.358 local terms energy: -187.685500 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -27.808 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: 39 Temperature: 1.250000 Total energy: -308.531962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.531962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.531962 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.914 local terms energy: -162.752347 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -13.292 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: 39 Temperature: 1.300000 Total energy: -261.841966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.841966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.841966 (E_RNA) where: Base-Base interactions energy: -127.616 where: short stacking energy: -76.511 Base-Backbone interact. energy: 0.681 local terms energy: -134.906728 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -4.477 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: 39 Temperature: 1.350000 Total energy: -279.325302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.325302 (E_RNA) where: Base-Base interactions energy: -152.981 where: short stacking energy: -75.448 Base-Backbone interact. energy: 2.350 local terms energy: -128.693599 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -3.847 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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -712.521386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.521386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.521386 (E_RNA) where: Base-Base interactions energy: -493.221 where: short stacking energy: -220.098 Base-Backbone interact. energy: -1.133 local terms energy: -218.166470 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -62.065 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -703.290771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.290771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.290771 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -219.107 Base-Backbone interact. energy: -1.275 local terms energy: -217.453144 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -59.407 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: 40 Temperature: 1.000000 Total energy: -650.358838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.358838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.358838 (E_RNA) where: Base-Base interactions energy: -452.406 where: short stacking energy: -187.801 Base-Backbone interact. energy: -1.834 local terms energy: -196.119161 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -44.250 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -643.788854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.788854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.788854 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -183.024 Base-Backbone interact. energy: -0.205 local terms energy: -211.351008 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -619.191089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.191089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191089 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -176.309 Base-Backbone interact. energy: -3.132 local terms energy: -210.032071 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -56.583 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -491.184423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.184423 (E_RNA) where: Base-Base interactions energy: -304.420 where: short stacking energy: -134.288 Base-Backbone interact. energy: -1.094 local terms energy: -185.671213 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -36.796 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -411.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.238225 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.407 local terms energy: -167.940984 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -314.853453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.853453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.853453 (E_RNA) where: Base-Base interactions energy: -166.586 where: short stacking energy: -75.590 Base-Backbone interact. energy: -2.230 local terms energy: -146.037618 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -9.141 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -356.758595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.758595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.758595 (E_RNA) where: Base-Base interactions energy: -203.808 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.416 local terms energy: -152.534870 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -214.710963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.710963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.710963 (E_RNA) where: Base-Base interactions energy: -74.435 where: short stacking energy: -63.377 Base-Backbone interact. energy: 0.684 local terms energy: -140.959852 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -3.750 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -722.314233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.314233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.314233 (E_RNA) where: Base-Base interactions energy: -486.786 where: short stacking energy: -224.630 Base-Backbone interact. energy: -0.943 local terms energy: -234.585207 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -59.891 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -671.674201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.674201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.674201 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.999 local terms energy: -218.986039 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -45.044 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: 41 Temperature: 1.000000 Total energy: -661.933756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.933756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.933756 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -195.504 Base-Backbone interact. energy: -2.159 local terms energy: -216.835273 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -58.266 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -650.372987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.372987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.372987 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -192.443 Base-Backbone interact. energy: -0.577 local terms energy: -214.651599 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -52.833 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -608.497564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.497564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497564 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -174.589 Base-Backbone interact. energy: -3.308 local terms energy: -206.750350 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -41.018 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -465.713959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.713959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.713959 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.077 local terms energy: -172.142941 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -24.114 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -419.809358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.809358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.809358 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -125.322 Base-Backbone interact. energy: -1.073 local terms energy: -166.694388 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -16.962 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -378.335381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335381 (E_RNA) where: Base-Base interactions energy: -220.763 where: short stacking energy: -127.426 Base-Backbone interact. energy: 0.971 local terms energy: -158.543720 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -30.972 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -286.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.221370 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -89.668 Base-Backbone interact. energy: -0.354 local terms energy: -135.257637 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -201.944472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.944472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.944472 (E_RNA) where: Base-Base interactions energy: -63.500 where: short stacking energy: -52.436 Base-Backbone interact. energy: -1.508 local terms energy: -136.936023 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -1.347 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -730.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.616142 (E_RNA) where: Base-Base interactions energy: -490.456 where: short stacking energy: -230.980 Base-Backbone interact. energy: 0.809 local terms energy: -240.969176 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -64.745 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -676.428803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.428803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.428803 (E_RNA) where: Base-Base interactions energy: -462.929 where: short stacking energy: -190.598 Base-Backbone interact. energy: -1.272 local terms energy: -212.228099 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -48.466 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: 42 Temperature: 1.000000 Total energy: -674.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.749859 (E_RNA) where: Base-Base interactions energy: -452.216 where: short stacking energy: -210.672 Base-Backbone interact. energy: -1.196 local terms energy: -221.337840 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -66.893 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -663.801948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.801948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.801948 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.985 local terms energy: -227.336312 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -55.438 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -601.401976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401976 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -174.393 Base-Backbone interact. energy: -1.054 local terms energy: -204.254598 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -43.449 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -465.127810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.127810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127810 (E_RNA) where: Base-Base interactions energy: -279.129 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.323 local terms energy: -185.674966 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -30.473 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -449.410236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410236 (E_RNA) where: Base-Base interactions energy: -274.831 where: short stacking energy: -133.896 Base-Backbone interact. energy: 0.060 local terms energy: -174.639503 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -30.417 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -361.169016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.169016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.169016 (E_RNA) where: Base-Base interactions energy: -217.427 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.314 local terms energy: -143.428699 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -9.435 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: 42 Temperature: 1.300000 Total energy: -232.334747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334747 (E_RNA) where: Base-Base interactions energy: -101.962 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.345 local terms energy: -130.028049 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: 3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -208.190692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.190692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.190692 (E_RNA) where: Base-Base interactions energy: -79.766 where: short stacking energy: -69.215 Base-Backbone interact. energy: 1.307 local terms energy: -129.731566 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -4.296 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -742.426148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.426148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.426148 (E_RNA) where: Base-Base interactions energy: -510.995 where: short stacking energy: -238.199 Base-Backbone interact. energy: -0.786 local terms energy: -230.644501 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -71.991 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -686.302046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.302046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.302046 (E_RNA) where: Base-Base interactions energy: -462.072 where: short stacking energy: -198.835 Base-Backbone interact. energy: -1.236 local terms energy: -222.993851 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -48.016 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: 43 Temperature: 1.000000 Total energy: -662.672060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.672060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.672060 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -197.748 Base-Backbone interact. energy: -2.457 local terms energy: -233.846699 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -53.590 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: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -657.350095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.350095 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -198.869 Base-Backbone interact. energy: -2.497 local terms energy: -221.006403 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -54.654 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -606.633208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633208 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.109 local terms energy: -197.225505 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -40.720 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -508.959026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.959026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.959026 (E_RNA) where: Base-Base interactions energy: -335.023 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.554 local terms energy: -173.382016 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -35.334 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -396.862574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.862574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.862574 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -124.163 Base-Backbone interact. energy: -1.019 local terms energy: -155.014203 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -21.714 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -393.118837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118837 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -124.190 Base-Backbone interact. energy: 0.985 local terms energy: -145.496274 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -240.431125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.431125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.431125 (E_RNA) where: Base-Base interactions energy: -96.861 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.670 local terms energy: -142.899750 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -236.727339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.727339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.727339 (E_RNA) where: Base-Base interactions energy: -91.520 where: short stacking energy: -59.797 Base-Backbone interact. energy: -1.290 local terms energy: -143.918204 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -5.290 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -728.308885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.308885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.308885 (E_RNA) where: Base-Base interactions energy: -490.771 where: short stacking energy: -221.214 Base-Backbone interact. energy: -0.418 local terms energy: -237.119614 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -61.764 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -660.302089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.302089 (E_RNA) where: Base-Base interactions energy: -454.217 where: short stacking energy: -166.903 Base-Backbone interact. energy: 0.112 local terms energy: -206.197047 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -39.683 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: 44 Temperature: 1.000000 Total energy: -669.296049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.296049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.296049 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -199.658 Base-Backbone interact. energy: -1.963 local terms energy: -226.975823 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -59.178 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -636.827345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.827345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.827345 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -203.629 Base-Backbone interact. energy: -0.401 local terms energy: -215.784910 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -53.240 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -610.677723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.677723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677723 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -181.002 Base-Backbone interact. energy: -0.755 local terms energy: -199.279753 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -41.631 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -497.263898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263898 (E_RNA) where: Base-Base interactions energy: -316.932 where: short stacking energy: -135.716 Base-Backbone interact. energy: -1.011 local terms energy: -179.321131 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -26.334 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -406.253452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.253452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.253452 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.663 local terms energy: -151.893790 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -24.109 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -340.902195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.902195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.902195 (E_RNA) where: Base-Base interactions energy: -195.650 where: short stacking energy: -94.459 Base-Backbone interact. energy: -0.528 local terms energy: -144.724831 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -9.676 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -225.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.947841 (E_RNA) where: Base-Base interactions energy: -79.208 where: short stacking energy: -66.312 Base-Backbone interact. energy: 0.012 local terms energy: -146.752515 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: 6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -215.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.188809 (E_RNA) where: Base-Base interactions energy: -82.101 where: short stacking energy: -71.335 Base-Backbone interact. energy: -1.110 local terms energy: -131.977280 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -3.862 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -713.686922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.686922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.686922 (E_RNA) where: Base-Base interactions energy: -485.933 where: short stacking energy: -220.545 Base-Backbone interact. energy: -1.506 local terms energy: -226.248450 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -55.760 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -694.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.066124 (E_RNA) where: Base-Base interactions energy: -460.143 where: short stacking energy: -214.257 Base-Backbone interact. energy: -2.679 local terms energy: -231.244227 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -65.806 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: 45 Temperature: 1.000000 Total energy: -669.599753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.599753 (E_RNA) where: Base-Base interactions energy: -461.508 where: short stacking energy: -192.960 Base-Backbone interact. energy: 0.143 local terms energy: -208.234689 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.596 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -625.599781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.599781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.599781 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -179.764 Base-Backbone interact. energy: -0.836 local terms energy: -196.522459 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -616.584769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.584769 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -182.109 Base-Backbone interact. energy: -2.133 local terms energy: -206.571622 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -56.849 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -539.828128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828128 (E_RNA) where: Base-Base interactions energy: -350.259 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.379 local terms energy: -189.190116 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -44.337 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -471.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.194480 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.165 local terms energy: -159.346848 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -35.372 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -364.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.122512 (E_RNA) where: Base-Base interactions energy: -211.023 where: short stacking energy: -104.940 Base-Backbone interact. energy: 0.084 local terms energy: -153.183384 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -18.247 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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -223.603358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.603358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.603358 (E_RNA) where: Base-Base interactions energy: -93.074 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.952 local terms energy: -129.577989 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -197.944776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.944776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.944776 (E_RNA) where: Base-Base interactions energy: -76.175 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.472 local terms energy: -121.298176 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: 1.074 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -703.404627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.404627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.404627 (E_RNA) where: Base-Base interactions energy: -472.994 where: short stacking energy: -220.571 Base-Backbone interact. energy: -1.038 local terms energy: -229.372407 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -64.002 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -699.163989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.163989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.163989 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -224.835 Base-Backbone interact. energy: -1.139 local terms energy: -240.593040 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -68.535 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: 46 Temperature: 1.000000 Total energy: -677.724398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.724398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.724398 (E_RNA) where: Base-Base interactions energy: -458.837 where: short stacking energy: -194.375 Base-Backbone interact. energy: -1.169 local terms energy: -217.718116 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -58.085 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -630.408811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.408811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.408811 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -174.429 Base-Backbone interact. energy: -2.604 local terms energy: -220.428887 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -614.044968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.044968 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -174.407 Base-Backbone interact. energy: -2.217 local terms energy: -204.578173 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -45.081 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -521.590080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.590080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.590080 (E_RNA) where: Base-Base interactions energy: -330.100 where: short stacking energy: -178.632 Base-Backbone interact. energy: 0.198 local terms energy: -191.687984 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -48.313 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -463.857696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.857696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.857696 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.873 local terms energy: -157.937071 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -37.288 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -342.644220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.644220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.644220 (E_RNA) where: Base-Base interactions energy: -192.572 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.411 local terms energy: -149.661382 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -14.727 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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -224.323321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.323321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.323321 (E_RNA) where: Base-Base interactions energy: -100.674 where: short stacking energy: -50.875 Base-Backbone interact. energy: -1.619 local terms energy: -122.030293 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -215.676445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.676445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.676445 (E_RNA) where: Base-Base interactions energy: -83.912 where: short stacking energy: -58.870 Base-Backbone interact. energy: 1.353 local terms energy: -133.117719 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: 9.513 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -723.106433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.106433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.106433 (E_RNA) where: Base-Base interactions energy: -481.429 where: short stacking energy: -226.217 Base-Backbone interact. energy: -2.052 local terms energy: -239.625630 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -61.203 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -700.907075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.907075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.907075 (E_RNA) where: Base-Base interactions energy: -462.249 where: short stacking energy: -217.988 Base-Backbone interact. energy: -0.754 local terms energy: -237.904189 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -66.489 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: 47 Temperature: 1.000000 Total energy: -663.125455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.125455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.125455 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -178.868 Base-Backbone interact. energy: 0.452 local terms energy: -214.545721 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -611.439898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439898 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -185.277 Base-Backbone interact. energy: -0.251 local terms energy: -207.995613 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -44.885 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -615.451830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.451830 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -189.993 Base-Backbone interact. energy: -1.455 local terms energy: -205.034538 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -41.883 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -528.591559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.591559 (E_RNA) where: Base-Base interactions energy: -341.835 where: short stacking energy: -165.975 Base-Backbone interact. energy: -1.907 local terms energy: -184.849984 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -42.255 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.111273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.111273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.111273 (E_RNA) where: Base-Base interactions energy: -308.903 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.808 local terms energy: -177.399979 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -31.862 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -389.019448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.019448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.019448 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.270 local terms energy: -169.706912 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -22.869 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -261.650023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.650023 (E_RNA) where: Base-Base interactions energy: -109.334 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.819 local terms energy: -151.496940 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -220.009725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.009725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.009725 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -78.135 Base-Backbone interact. energy: 3.957 local terms energy: -131.335867 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -702.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.423719 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -210.585 Base-Backbone interact. energy: -1.792 local terms energy: -237.356710 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -69.807 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -686.731039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.731039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.731039 (E_RNA) where: Base-Base interactions energy: -453.011 where: short stacking energy: -222.207 Base-Backbone interact. energy: 0.244 local terms energy: -233.963668 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -58.875 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: 48 Temperature: 1.000000 Total energy: -664.245554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.245554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.245554 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -206.273 Base-Backbone interact. energy: 2.431 local terms energy: -221.464659 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -51.114 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: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -637.148172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.148172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.148172 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -189.019 Base-Backbone interact. energy: 0.333 local terms energy: -214.618265 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -48.810 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -617.599134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.599134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599134 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.328 local terms energy: -208.148722 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -49.719 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -509.556225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556225 (E_RNA) where: Base-Base interactions energy: -306.941 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.459 local terms energy: -202.156746 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -33.055 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.967862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.967862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967862 (E_RNA) where: Base-Base interactions energy: -331.326 where: short stacking energy: -150.476 Base-Backbone interact. energy: 0.117 local terms energy: -175.758838 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -35.368 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -355.785085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.785085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785085 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.664 local terms energy: -155.923436 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -18.069 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: 48 Temperature: 1.300000 Total energy: -208.905038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.905038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.905038 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.149 local terms energy: -132.593187 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -213.422770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.422770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.422770 (E_RNA) where: Base-Base interactions energy: -74.159 where: short stacking energy: -61.619 Base-Backbone interact. energy: 1.158 local terms energy: -140.422008 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -692.102812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.102812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.102812 (E_RNA) where: Base-Base interactions energy: -459.890 where: short stacking energy: -217.619 Base-Backbone interact. energy: -2.513 local terms energy: -229.699673 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -58.766 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -698.233333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.233333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.233333 (E_RNA) where: Base-Base interactions energy: -470.049 where: short stacking energy: -202.302 Base-Backbone interact. energy: -3.409 local terms energy: -224.775418 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -54.202 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: 49 Temperature: 1.000000 Total energy: -661.954160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.954160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.954160 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -184.486 Base-Backbone interact. energy: -0.883 local terms energy: -223.221998 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -53.571 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -633.703143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.703143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.703143 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -191.925 Base-Backbone interact. energy: -1.594 local terms energy: -203.764203 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -632.690314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.690314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.690314 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -182.447 Base-Backbone interact. energy: -0.958 local terms energy: -212.970939 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -53.687 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -540.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.015148 (E_RNA) where: Base-Base interactions energy: -346.382 where: short stacking energy: -158.149 Base-Backbone interact. energy: 2.604 local terms energy: -196.238049 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -42.065 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: 49 Temperature: 1.200000 Total energy: -487.187529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.187529 (E_RNA) where: Base-Base interactions energy: -307.358 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.993 local terms energy: -178.836397 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -38.221 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -359.639519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.639519 (E_RNA) where: Base-Base interactions energy: -197.039 where: short stacking energy: -102.125 Base-Backbone interact. energy: -1.646 local terms energy: -160.954864 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -19.227 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: 49 Temperature: 1.300000 Total energy: -224.522848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.522848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522848 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -72.982 Base-Backbone interact. energy: 4.261 local terms energy: -109.494483 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -0.044 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -193.788245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.788245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.788245 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -58.997 Base-Backbone interact. energy: 1.791 local terms energy: -129.433206 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: 5.332 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -713.929313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.929313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.929313 (E_RNA) where: Base-Base interactions energy: -467.499 where: short stacking energy: -219.730 Base-Backbone interact. energy: -2.583 local terms energy: -243.846917 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -66.885 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -694.005203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.005203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.005203 (E_RNA) where: Base-Base interactions energy: -456.387 where: short stacking energy: -204.731 Base-Backbone interact. energy: -1.488 local terms energy: -236.130758 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -58.516 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: 50 Temperature: 1.000000 Total energy: -673.604042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.604042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.604042 (E_RNA) where: Base-Base interactions energy: -451.547 where: short stacking energy: -191.823 Base-Backbone interact. energy: -1.158 local terms energy: -220.899161 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -651.657349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.657349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.657349 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -189.619 Base-Backbone interact. energy: 2.074 local terms energy: -229.898674 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -613.563255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.563255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.563255 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -183.799 Base-Backbone interact. energy: -1.314 local terms energy: -203.997245 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -51.068 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -496.598743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.598743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.598743 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -159.883 Base-Backbone interact. energy: 0.344 local terms energy: -173.465102 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.299 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: 50 Temperature: 1.200000 Total energy: -459.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.890837 (E_RNA) where: Base-Base interactions energy: -277.628 where: short stacking energy: -149.878 Base-Backbone interact. energy: -1.408 local terms energy: -180.854634 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -34.752 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -394.279981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.279981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279981 (E_RNA) where: Base-Base interactions energy: -220.040 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.490 local terms energy: -173.750079 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -30.755 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -229.178772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.178772 (E_RNA) where: Base-Base interactions energy: -80.858 where: short stacking energy: -61.533 Base-Backbone interact. energy: -0.498 local terms energy: -147.822750 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: 9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -198.428376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.428376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.428376 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -50.373 Base-Backbone interact. energy: -0.068 local terms energy: -129.831899 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: 4.682 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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -702.330022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.330022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.330022 (E_RNA) where: Base-Base interactions energy: -464.267 where: short stacking energy: -213.637 Base-Backbone interact. energy: -1.121 local terms energy: -236.941733 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -60.672 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -705.786508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.786508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.786508 (E_RNA) where: Base-Base interactions energy: -467.176 where: short stacking energy: -218.100 Base-Backbone interact. energy: -2.348 local terms energy: -236.262229 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -60.119 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: 51 Temperature: 1.000000 Total energy: -673.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.847984 (E_RNA) where: Base-Base interactions energy: -462.881 where: short stacking energy: -199.347 Base-Backbone interact. energy: -0.363 local terms energy: -210.603833 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -44.040 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -637.903190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.903190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.903190 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -193.922 Base-Backbone interact. energy: -0.378 local terms energy: -210.249428 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -626.776186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.776186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.776186 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -195.063 Base-Backbone interact. energy: -1.008 local terms energy: -204.983493 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.576 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -474.298375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.298375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.298375 (E_RNA) where: Base-Base interactions energy: -300.989 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.774 local terms energy: -172.536056 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -29.699 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -487.174575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.174575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.174575 (E_RNA) where: Base-Base interactions energy: -315.522 where: short stacking energy: -146.437 Base-Backbone interact. energy: -2.432 local terms energy: -169.220654 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -32.985 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -364.213640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.213640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.213640 (E_RNA) where: Base-Base interactions energy: -212.736 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.481 local terms energy: -150.996425 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -12.958 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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -226.527290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.527290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.527290 (E_RNA) where: Base-Base interactions energy: -89.476 where: short stacking energy: -65.470 Base-Backbone interact. energy: 1.231 local terms energy: -138.282031 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -238.760890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.760890 (E_RNA) where: Base-Base interactions energy: -101.950 where: short stacking energy: -69.956 Base-Backbone interact. energy: 4.319 local terms energy: -141.130223 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: 2.313 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -700.837275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.837275 (E_RNA) where: Base-Base interactions energy: -469.184 where: short stacking energy: -226.846 Base-Backbone interact. energy: -2.641 local terms energy: -229.012042 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -60.625 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -675.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.518910 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -199.540 Base-Backbone interact. energy: -3.797 local terms energy: -238.242612 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -59.447 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -693.166284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.166284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.166284 (E_RNA) where: Base-Base interactions energy: -458.531 where: short stacking energy: -222.970 Base-Backbone interact. energy: -3.103 local terms energy: -231.533042 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -66.606 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: 52 Temperature: 1.050000 Total energy: -659.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.620318 (E_RNA) where: Base-Base interactions energy: -457.431 where: short stacking energy: -189.754 Base-Backbone interact. energy: -2.193 local terms energy: -199.996094 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.583 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -620.457804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.457804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.457804 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -169.785 Base-Backbone interact. energy: -2.571 local terms energy: -208.736555 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -51.793 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -485.368164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.368164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.368164 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.673 local terms energy: -184.467373 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -36.077 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -420.122358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.122358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.122358 (E_RNA) where: Base-Base interactions energy: -244.871 where: short stacking energy: -133.348 Base-Backbone interact. energy: -1.070 local terms energy: -174.181632 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -24.125 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -344.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.285388 (E_RNA) where: Base-Base interactions energy: -172.749 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.371 local terms energy: -171.164865 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -15.207 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: 52 Temperature: 1.300000 Total energy: -259.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.469600 (E_RNA) where: Base-Base interactions energy: -115.443 where: short stacking energy: -80.184 Base-Backbone interact. energy: -1.171 local terms energy: -142.856084 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -243.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.904914 (E_RNA) where: Base-Base interactions energy: -121.783 where: short stacking energy: -86.085 Base-Backbone interact. energy: 0.766 local terms energy: -122.888623 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -2.005 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -707.045793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.045793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.045793 (E_RNA) where: Base-Base interactions energy: -483.597 where: short stacking energy: -224.592 Base-Backbone interact. energy: -0.437 local terms energy: -223.011834 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -57.478 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -737.124155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.124155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.124155 (E_RNA) where: Base-Base interactions energy: -486.684 where: short stacking energy: -217.344 Base-Backbone interact. energy: -0.676 local terms energy: -249.764890 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -66.662 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: 53 Temperature: 1.000000 Total energy: -672.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.769922 (E_RNA) where: Base-Base interactions energy: -451.927 where: short stacking energy: -213.041 Base-Backbone interact. energy: -2.098 local terms energy: -218.745541 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -59.300 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: 53 Temperature: 1.050000 Total energy: -662.657223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.657223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.657223 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -184.892 Base-Backbone interact. energy: -1.066 local terms energy: -216.758106 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -55.708 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -618.648555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.648555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.648555 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -181.999 Base-Backbone interact. energy: -2.334 local terms energy: -211.378346 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -51.453 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -490.679765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.679765 (E_RNA) where: Base-Base interactions energy: -305.630 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.219 local terms energy: -184.831209 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -444.657182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.657182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.657182 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.495 local terms energy: -184.562068 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -36.648 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -382.112509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112509 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -104.468 Base-Backbone interact. energy: -1.970 local terms energy: -172.018516 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -23.937 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: 53 Temperature: 1.300000 Total energy: -216.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267673 (E_RNA) where: Base-Base interactions energy: -81.826 where: short stacking energy: -54.536 Base-Backbone interact. energy: 1.370 local terms energy: -135.811946 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -213.796179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796179 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -70.373 Base-Backbone interact. energy: 5.722 local terms energy: -128.131487 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -767.413986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.413986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.413986 (E_RNA) where: Base-Base interactions energy: -525.356 where: short stacking energy: -235.922 Base-Backbone interact. energy: -2.875 local terms energy: -239.182904 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -59.139 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -696.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.659201 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -215.961 Base-Backbone interact. energy: 0.024 local terms energy: -243.269428 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -65.419 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: 54 Temperature: 1.000000 Total energy: -680.663954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.663954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.663954 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -206.288 Base-Backbone interact. energy: -0.441 local terms energy: -231.262847 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -62.383 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: 54 Temperature: 1.050000 Total energy: -650.547007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.547007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.547007 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -175.974 Base-Backbone interact. energy: 1.261 local terms energy: -224.883126 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -47.001 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -610.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855134 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.203 local terms energy: -209.703621 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -56.771 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -462.538139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.538139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.538139 (E_RNA) where: Base-Base interactions energy: -290.763 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.756 local terms energy: -171.018938 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -32.356 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -405.208280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.208280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.208280 (E_RNA) where: Base-Base interactions energy: -236.023 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.239 local terms energy: -168.946460 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -28.222 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -387.398186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.398186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.398186 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -110.743 Base-Backbone interact. energy: 0.686 local terms energy: -170.182882 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -21.173 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -223.066429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.066429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.066429 (E_RNA) where: Base-Base interactions energy: -97.101 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.233 local terms energy: -125.731960 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -190.177095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.177095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.177095 (E_RNA) where: Base-Base interactions energy: -61.244 where: short stacking energy: -52.403 Base-Backbone interact. energy: -1.271 local terms energy: -127.661964 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: 14.537 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -736.004138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.004138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.004138 (E_RNA) where: Base-Base interactions energy: -505.102 where: short stacking energy: -224.660 Base-Backbone interact. energy: -1.884 local terms energy: -229.018783 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -60.978 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -694.639462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.639462 (E_RNA) where: Base-Base interactions energy: -457.444 where: short stacking energy: -219.547 Base-Backbone interact. energy: -1.614 local terms energy: -235.581557 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -65.155 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: 55 Temperature: 1.000000 Total energy: -687.518447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.518447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.518447 (E_RNA) where: Base-Base interactions energy: -460.233 where: short stacking energy: -214.456 Base-Backbone interact. energy: 0.197 local terms energy: -227.481927 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -58.930 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: 55 Temperature: 1.050000 Total energy: -635.096903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.096903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.096903 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -180.850 Base-Backbone interact. energy: -1.461 local terms energy: -198.600287 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.370 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -614.224901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.224901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224901 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -160.380 Base-Backbone interact. energy: -3.893 local terms energy: -209.268633 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -44.512 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -481.481283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.481283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481283 (E_RNA) where: Base-Base interactions energy: -292.751 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.448 local terms energy: -188.282155 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -33.644 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -402.788869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.788869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.788869 (E_RNA) where: Base-Base interactions energy: -247.290 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.277 local terms energy: -155.222384 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -20.795 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -395.331966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331966 (E_RNA) where: Base-Base interactions energy: -220.177 where: short stacking energy: -120.777 Base-Backbone interact. energy: -1.136 local terms energy: -174.018780 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -25.598 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -221.266995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.266995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.266995 (E_RNA) where: Base-Base interactions energy: -93.257 where: short stacking energy: -66.235 Base-Backbone interact. energy: -1.426 local terms energy: -126.584717 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -200.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.034971 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -65.286 Base-Backbone interact. energy: -1.905 local terms energy: -127.667299 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: 0.452 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -752.524435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.524435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.524435 (E_RNA) where: Base-Base interactions energy: -522.825 where: short stacking energy: -242.402 Base-Backbone interact. energy: -0.421 local terms energy: -229.278686 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -63.977 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -694.808297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.808297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.808297 (E_RNA) where: Base-Base interactions energy: -454.257 where: short stacking energy: -208.630 Base-Backbone interact. energy: -1.172 local terms energy: -239.379071 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -703.235466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.235466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.235466 (E_RNA) where: Base-Base interactions energy: -479.587 where: short stacking energy: -225.680 Base-Backbone interact. energy: -0.305 local terms energy: -223.343775 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -654.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.855605 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.893 local terms energy: -218.069458 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -50.863 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -613.040662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.040662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040662 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -171.733 Base-Backbone interact. energy: -1.322 local terms energy: -222.989516 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -49.333 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -487.758101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.758101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.758101 (E_RNA) where: Base-Base interactions energy: -301.683 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.907 local terms energy: -185.167965 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -30.431 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -423.016370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.016370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.016370 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -125.809 Base-Backbone interact. energy: -1.347 local terms energy: -158.874230 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -370.218521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.218521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.218521 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -109.629 Base-Backbone interact. energy: -1.612 local terms energy: -151.265255 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -20.771 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: 56 Temperature: 1.300000 Total energy: -210.210526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.210526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.210526 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -62.269 Base-Backbone interact. energy: -1.201 local terms energy: -127.338223 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -205.992086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.992086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.992086 (E_RNA) where: Base-Base interactions energy: -81.137 where: short stacking energy: -61.727 Base-Backbone interact. energy: 1.096 local terms energy: -125.950642 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: 11.524 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -746.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.290447 (E_RNA) where: Base-Base interactions energy: -499.484 where: short stacking energy: -223.416 Base-Backbone interact. energy: -2.679 local terms energy: -244.127366 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -64.097 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -699.888329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.888329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.888329 (E_RNA) where: Base-Base interactions energy: -463.138 where: short stacking energy: -222.369 Base-Backbone interact. energy: 0.676 local terms energy: -237.426427 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -68.760 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: 57 Temperature: 1.000000 Total energy: -695.096783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.096783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.096783 (E_RNA) where: Base-Base interactions energy: -461.808 where: short stacking energy: -214.299 Base-Backbone interact. energy: -0.509 local terms energy: -232.779286 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -61.916 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: 57 Temperature: 1.050000 Total energy: -629.613960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.613960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613960 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -159.632 Base-Backbone interact. energy: -1.398 local terms energy: -194.973305 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -46.602 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -586.190879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190879 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.725 local terms energy: -192.872606 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -39.921 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -462.093058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.093058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.093058 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -151.522 Base-Backbone interact. energy: 0.558 local terms energy: -172.124469 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -38.787 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -459.852976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.852976 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.687 local terms energy: -186.146547 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -32.370 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -371.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.530333 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -98.618 Base-Backbone interact. energy: 0.789 local terms energy: -140.032435 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -10.588 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: 57 Temperature: 1.300000 Total energy: -267.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.325923 (E_RNA) where: Base-Base interactions energy: -137.319 where: short stacking energy: -94.977 Base-Backbone interact. energy: 3.392 local terms energy: -133.399544 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -192.745456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.745456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.745456 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.835 local terms energy: -125.384835 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: 1.430 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -757.200458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.200458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.200458 (E_RNA) where: Base-Base interactions energy: -519.327 where: short stacking energy: -224.881 Base-Backbone interact. energy: -2.430 local terms energy: -235.443997 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -61.852 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -688.204614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.204614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.204614 (E_RNA) where: Base-Base interactions energy: -461.868 where: short stacking energy: -202.428 Base-Backbone interact. energy: -1.510 local terms energy: -224.827168 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -57.404 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: 58 Temperature: 1.000000 Total energy: -688.438920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.438920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.438920 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -215.321 Base-Backbone interact. energy: -1.196 local terms energy: -238.747366 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -64.839 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: 58 Temperature: 1.050000 Total energy: -629.763712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.763712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.763712 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.951 local terms energy: -196.071483 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -626.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.111834 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.148 local terms energy: -199.935738 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -46.975 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -473.709088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.709088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709088 (E_RNA) where: Base-Base interactions energy: -301.243 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.337 local terms energy: -172.129217 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -34.729 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -442.439573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.439573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.439573 (E_RNA) where: Base-Base interactions energy: -270.147 where: short stacking energy: -122.025 Base-Backbone interact. energy: 0.703 local terms energy: -172.995758 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -21.315 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -369.168630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.168630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.168630 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -99.873 Base-Backbone interact. energy: -1.385 local terms energy: -136.564507 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -7.728 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -259.736024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.736024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.736024 (E_RNA) where: Base-Base interactions energy: -124.282 where: short stacking energy: -81.264 Base-Backbone interact. energy: 4.364 local terms energy: -139.818061 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -269.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.576334 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -68.850 Base-Backbone interact. energy: 0.191 local terms energy: -125.958261 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -6.981 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: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -749.847548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.847548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.847548 (E_RNA) where: Base-Base interactions energy: -511.871 where: short stacking energy: -229.297 Base-Backbone interact. energy: -2.002 local terms energy: -235.973984 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -64.838 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -695.158697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.158697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.158697 (E_RNA) where: Base-Base interactions energy: -476.035 where: short stacking energy: -229.553 Base-Backbone interact. energy: -0.708 local terms energy: -218.415667 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -66.045 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: 59 Temperature: 1.000000 Total energy: -640.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.092892 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -187.145 Base-Backbone interact. energy: -2.382 local terms energy: -215.681330 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -55.043 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -669.316193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.316193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.316193 (E_RNA) where: Base-Base interactions energy: -449.288 where: short stacking energy: -189.026 Base-Backbone interact. energy: -2.813 local terms energy: -217.215898 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -51.026 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: 59 Temperature: 1.100000 Total energy: -609.489017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489017 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -172.305 Base-Backbone interact. energy: 0.429 local terms energy: -207.120542 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -40.651 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -466.783595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.783595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.783595 (E_RNA) where: Base-Base interactions energy: -285.644 where: short stacking energy: -129.014 Base-Backbone interact. energy: 0.867 local terms energy: -182.005779 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -26.028 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -469.075894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.075894 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -148.129 Base-Backbone interact. energy: 0.872 local terms energy: -177.506067 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -36.971 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -341.596818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.596818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.596818 (E_RNA) where: Base-Base interactions energy: -175.086 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.558 local terms energy: -165.952797 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -14.880 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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -293.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.551032 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.359 local terms energy: -135.698838 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -269.196253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.196253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.196253 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -89.478 Base-Backbone interact. energy: 1.361 local terms energy: -137.671436 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -4.749 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: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -750.373271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.373271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.373271 (E_RNA) where: Base-Base interactions energy: -512.244 where: short stacking energy: -225.621 Base-Backbone interact. energy: -3.361 local terms energy: -234.768226 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -63.223 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -700.182113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.182113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.182113 (E_RNA) where: Base-Base interactions energy: -471.494 where: short stacking energy: -232.944 Base-Backbone interact. energy: -0.959 local terms energy: -227.729029 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -61.135 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -679.085035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.085035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.085035 (E_RNA) where: Base-Base interactions energy: -461.185 where: short stacking energy: -194.729 Base-Backbone interact. energy: 0.044 local terms energy: -217.944557 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -49.627 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: 60 Temperature: 1.050000 Total energy: -648.451901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.451901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.451901 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -198.752 Base-Backbone interact. energy: -1.046 local terms energy: -208.244790 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -54.564 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: 60 Temperature: 1.100000 Total energy: -588.200784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200784 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.504 local terms energy: -197.004913 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -37.381 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -478.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680489 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -117.678 Base-Backbone interact. energy: -1.603 local terms energy: -162.813897 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -22.261 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: 60 Temperature: 1.200000 Total energy: -508.732186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.732186 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -146.989 Base-Backbone interact. energy: -1.517 local terms energy: -176.492767 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -38.786 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -381.232815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.232815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.232815 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -111.686 Base-Backbone interact. energy: 2.565 local terms energy: -163.690817 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -18.518 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -278.097162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.097162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.097162 (E_RNA) where: Base-Base interactions energy: -127.690 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.738 local terms energy: -149.669394 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -199.183478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.183478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.183478 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.288 local terms energy: -114.448841 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -6.675 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -758.371465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.371465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.371465 (E_RNA) where: Base-Base interactions energy: -512.218 where: short stacking energy: -222.184 Base-Backbone interact. energy: -1.706 local terms energy: -244.446999 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -65.507 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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -699.471090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.471090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.471090 (E_RNA) where: Base-Base interactions energy: -470.371 where: short stacking energy: -211.145 Base-Backbone interact. energy: 2.467 local terms energy: -231.567601 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -65.589 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -679.464811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.464811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.464811 (E_RNA) where: Base-Base interactions energy: -456.184 where: short stacking energy: -190.340 Base-Backbone interact. energy: 0.345 local terms energy: -223.625745 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -57.242 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: 61 Temperature: 1.050000 Total energy: -636.286824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.286824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.286824 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -188.613 Base-Backbone interact. energy: -0.508 local terms energy: -206.592225 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -53.144 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: 61 Temperature: 1.100000 Total energy: -580.287226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287226 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -169.861 Base-Backbone interact. energy: 0.712 local terms energy: -197.012540 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -37.281 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -538.688866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688866 (E_RNA) where: Base-Base interactions energy: -343.576 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.425 local terms energy: -194.687387 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -36.155 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -484.319762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.319762 (E_RNA) where: Base-Base interactions energy: -298.460 where: short stacking energy: -129.433 Base-Backbone interact. energy: -1.599 local terms energy: -184.261703 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -25.777 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -400.542602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.542602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.542602 (E_RNA) where: Base-Base interactions energy: -253.661 where: short stacking energy: -112.410 Base-Backbone interact. energy: 0.601 local terms energy: -147.483158 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -18.286 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -255.980708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.980708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.980708 (E_RNA) where: Base-Base interactions energy: -122.635 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.494 local terms energy: -132.851368 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: 7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -218.470406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.470406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.470406 (E_RNA) where: Base-Base interactions energy: -80.875 where: short stacking energy: -51.505 Base-Backbone interact. energy: 0.087 local terms energy: -137.682406 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -0.856 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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -758.600233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.600233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.600233 (E_RNA) where: Base-Base interactions energy: -532.374 where: short stacking energy: -226.602 Base-Backbone interact. energy: -2.697 local terms energy: -223.529010 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -66.627 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -721.193041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.193041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.193041 (E_RNA) where: Base-Base interactions energy: -487.044 where: short stacking energy: -219.686 Base-Backbone interact. energy: -1.124 local terms energy: -233.025232 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -67.308 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: 62 Temperature: 1.000000 Total energy: -636.418236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.418236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.418236 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -199.494 Base-Backbone interact. energy: -1.068 local terms energy: -211.529565 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -62.103 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -683.982314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.982314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.982314 (E_RNA) where: Base-Base interactions energy: -455.709 where: short stacking energy: -178.729 Base-Backbone interact. energy: -0.315 local terms energy: -227.957787 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -53.999 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: 62 Temperature: 1.100000 Total energy: -608.379239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379239 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -167.985 Base-Backbone interact. energy: -2.807 local terms energy: -200.296092 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -44.856 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -495.505275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.505275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505275 (E_RNA) where: Base-Base interactions energy: -302.811 where: short stacking energy: -143.518 Base-Backbone interact. energy: -1.504 local terms energy: -191.189830 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -411.261311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.261311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.261311 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.002 local terms energy: -173.539665 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -22.458 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: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -459.568222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.568222 (E_RNA) where: Base-Base interactions energy: -287.200 where: short stacking energy: -118.476 Base-Backbone interact. energy: -1.421 local terms energy: -170.946812 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -27.282 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: 62 Temperature: 1.300000 Total energy: -270.746198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.746198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.746198 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.276 local terms energy: -150.099190 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -225.476092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.476092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.476092 (E_RNA) where: Base-Base interactions energy: -94.081 where: short stacking energy: -71.254 Base-Backbone interact. energy: -0.612 local terms energy: -130.783103 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -5.551 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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -769.862477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.862477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.862477 (E_RNA) where: Base-Base interactions energy: -541.010 where: short stacking energy: -223.851 Base-Backbone interact. energy: -2.371 local terms energy: -226.481764 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -64.130 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -714.919976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.919976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.919976 (E_RNA) where: Base-Base interactions energy: -470.538 where: short stacking energy: -232.136 Base-Backbone interact. energy: -2.290 local terms energy: -242.091365 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -67.017 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: 63 Temperature: 1.000000 Total energy: -659.439637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.439637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.439637 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -203.108 Base-Backbone interact. energy: -1.732 local terms energy: -215.991716 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -56.669 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: 63 Temperature: 1.050000 Total energy: -638.324804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.324804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.324804 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.394 local terms energy: -202.796033 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.559 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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -650.048359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.048359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.048359 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -186.111 Base-Backbone interact. energy: -1.709 local terms energy: -214.324520 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -55.912 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.193072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.193072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193072 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -157.069 Base-Backbone interact. energy: -1.090 local terms energy: -187.954250 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -460.920475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.920475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920475 (E_RNA) where: Base-Base interactions energy: -280.416 where: short stacking energy: -131.965 Base-Backbone interact. energy: 1.667 local terms energy: -182.171779 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -30.991 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -398.905431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.905431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.905431 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -108.134 Base-Backbone interact. energy: -1.591 local terms energy: -146.484873 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -11.095 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: 63 Temperature: 1.300000 Total energy: -265.493025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.493025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.493025 (E_RNA) where: Base-Base interactions energy: -120.615 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.969 local terms energy: -143.909292 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -203.750481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.750481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.750481 (E_RNA) where: Base-Base interactions energy: -91.482 where: short stacking energy: -78.183 Base-Backbone interact. energy: -2.364 local terms energy: -109.904231 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -4.890 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -758.133960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.133960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.133960 (E_RNA) where: Base-Base interactions energy: -514.369 where: short stacking energy: -228.206 Base-Backbone interact. energy: -1.422 local terms energy: -242.342421 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -70.967 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -713.287644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.287644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.287644 (E_RNA) where: Base-Base interactions energy: -467.468 where: short stacking energy: -199.945 Base-Backbone interact. energy: -0.718 local terms energy: -245.101472 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -671.436148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.436148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.436148 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -215.640 Base-Backbone interact. energy: -1.514 local terms energy: -225.954433 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -658.570663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.570663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.570663 (E_RNA) where: Base-Base interactions energy: -458.051 where: short stacking energy: -173.504 Base-Backbone interact. energy: -1.605 local terms energy: -198.914774 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -46.447 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -617.863317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.863317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.863317 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -183.409 Base-Backbone interact. energy: 0.368 local terms energy: -191.780623 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -47.885 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -508.006374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.006374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006374 (E_RNA) where: Base-Base interactions energy: -318.227 where: short stacking energy: -146.212 Base-Backbone interact. energy: -2.893 local terms energy: -186.886084 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -431.076171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.076171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.076171 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -116.277 Base-Backbone interact. energy: 0.679 local terms energy: -180.990007 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -21.949 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: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -394.876955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.876955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876955 (E_RNA) where: Base-Base interactions energy: -235.595 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.071 local terms energy: -159.210878 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -16.481 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -223.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.082490 (E_RNA) where: Base-Base interactions energy: -81.874 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.775 local terms energy: -140.433478 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -212.468952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.468952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.468952 (E_RNA) where: Base-Base interactions energy: -82.219 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.693 local terms energy: -129.557126 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: 0.261 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -753.401514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.401514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.401514 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -228.752 Base-Backbone interact. energy: -1.055 local terms energy: -234.585121 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -714.724989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.724989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.724989 (E_RNA) where: Base-Base interactions energy: -472.424 where: short stacking energy: -217.282 Base-Backbone interact. energy: -1.475 local terms energy: -240.826105 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -63.182 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: 65 Temperature: 1.000000 Total energy: -659.805417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.805417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.805417 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -194.036 Base-Backbone interact. energy: -1.054 local terms energy: -219.323542 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -56.908 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: 65 Temperature: 1.050000 Total energy: -661.249871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.249871 (E_RNA) where: Base-Base interactions energy: -457.991 where: short stacking energy: -173.094 Base-Backbone interact. energy: 3.401 local terms energy: -206.659760 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -41.683 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -642.874714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.874714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.874714 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -194.930 Base-Backbone interact. energy: -2.031 local terms energy: -204.161254 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -50.660 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -455.733773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.733773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.733773 (E_RNA) where: Base-Base interactions energy: -276.854 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.252 local terms energy: -178.627993 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -41.102 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: 65 Temperature: 1.200000 Total energy: -471.222026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.222026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.222026 (E_RNA) where: Base-Base interactions energy: -290.820 where: short stacking energy: -135.547 Base-Backbone interact. energy: 2.873 local terms energy: -183.274861 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -39.894 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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -423.155142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.155142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155142 (E_RNA) where: Base-Base interactions energy: -254.627 where: short stacking energy: -130.993 Base-Backbone interact. energy: 0.478 local terms energy: -169.005670 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -30.391 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -221.432135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.432135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.432135 (E_RNA) where: Base-Base interactions energy: -76.433 where: short stacking energy: -68.024 Base-Backbone interact. energy: 1.753 local terms energy: -146.752396 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -192.423541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.423541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.423541 (E_RNA) where: Base-Base interactions energy: -76.518 where: short stacking energy: -64.435 Base-Backbone interact. energy: -2.523 local terms energy: -113.382959 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 7.313 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -765.238913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.238913 (E_RNA) where: Base-Base interactions energy: -533.076 where: short stacking energy: -223.143 Base-Backbone interact. energy: -0.373 local terms energy: -231.790098 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -63.399 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -693.000829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000829 (E_RNA) where: Base-Base interactions energy: -457.016 where: short stacking energy: -227.700 Base-Backbone interact. energy: -0.578 local terms energy: -235.406914 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -58.445 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: 66 Temperature: 1.000000 Total energy: -656.340420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.340420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.340420 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -168.789 Base-Backbone interact. energy: -2.487 local terms energy: -209.086797 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -39.896 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: 66 Temperature: 1.050000 Total energy: -610.581368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581368 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -182.060 Base-Backbone interact. energy: -0.735 local terms energy: -202.400409 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -617.851413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.851413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.851413 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -202.641 Base-Backbone interact. energy: 0.291 local terms energy: -191.461862 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -52.606 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -465.648286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.648286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.648286 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -146.586 Base-Backbone interact. energy: 0.932 local terms energy: -172.093674 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -33.132 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: 66 Temperature: 1.200000 Total energy: -468.419282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419282 (E_RNA) where: Base-Base interactions energy: -294.881 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.553 local terms energy: -172.985229 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -32.414 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -383.173857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173857 (E_RNA) where: Base-Base interactions energy: -225.823 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.795 local terms energy: -156.555344 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -21.412 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: 66 Temperature: 1.300000 Total energy: -211.956655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.956655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.956655 (E_RNA) where: Base-Base interactions energy: -72.646 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.701 local terms energy: -138.610366 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: 9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -195.635868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.635868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.635868 (E_RNA) where: Base-Base interactions energy: -68.239 where: short stacking energy: -64.433 Base-Backbone interact. energy: -1.614 local terms energy: -125.782503 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -0.046 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -748.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.524797 (E_RNA) where: Base-Base interactions energy: -523.154 where: short stacking energy: -199.422 Base-Backbone interact. energy: -3.648 local terms energy: -221.722736 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -61.070 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -687.690604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.690604 (E_RNA) where: Base-Base interactions energy: -456.459 where: short stacking energy: -225.783 Base-Backbone interact. energy: 1.891 local terms energy: -233.121919 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -60.239 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: 67 Temperature: 1.000000 Total energy: -658.900700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.900700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.900700 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -188.952 Base-Backbone interact. energy: -1.448 local terms energy: -210.414702 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -623.639986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.639986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.639986 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -190.505 Base-Backbone interact. energy: 0.073 local terms energy: -211.981313 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -602.943113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943113 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -180.918 Base-Backbone interact. energy: -0.854 local terms energy: -212.573357 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -51.145 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -447.315193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.315193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315193 (E_RNA) where: Base-Base interactions energy: -279.054 where: short stacking energy: -134.679 Base-Backbone interact. energy: -0.050 local terms energy: -168.211386 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -20.487 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: 67 Temperature: 1.200000 Total energy: -419.851997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.851997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.851997 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -116.226 Base-Backbone interact. energy: 0.090 local terms energy: -153.918822 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -11.425 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -369.556923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.556923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.556923 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.565 local terms energy: -156.399963 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -25.770 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: 67 Temperature: 1.300000 Total energy: -223.388796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.388796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.388796 (E_RNA) where: Base-Base interactions energy: -95.814 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.081 local terms energy: -127.493797 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -207.321901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.321901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.321901 (E_RNA) where: Base-Base interactions energy: -71.859 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.395 local terms energy: -135.067528 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: 2.060 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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -754.638505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.638505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.638505 (E_RNA) where: Base-Base interactions energy: -528.591 where: short stacking energy: -214.591 Base-Backbone interact. energy: -3.934 local terms energy: -222.113926 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -704.615725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.615725 (E_RNA) where: Base-Base interactions energy: -467.559 where: short stacking energy: -228.917 Base-Backbone interact. energy: -0.563 local terms energy: -236.493870 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -64.586 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: 68 Temperature: 1.000000 Total energy: -677.953020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.953020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.953020 (E_RNA) where: Base-Base interactions energy: -454.816 where: short stacking energy: -192.959 Base-Backbone interact. energy: -1.627 local terms energy: -221.509714 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -51.738 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -651.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.748608 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -195.036 Base-Backbone interact. energy: -2.570 local terms energy: -220.405681 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -50.953 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -643.550961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.550961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.550961 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -193.044 Base-Backbone interact. energy: 0.066 local terms energy: -219.684897 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -57.032 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -478.080419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.080419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.080419 (E_RNA) where: Base-Base interactions energy: -313.823 where: short stacking energy: -145.446 Base-Backbone interact. energy: 0.407 local terms energy: -164.663948 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -29.772 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: 68 Temperature: 1.200000 Total energy: -471.722839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722839 (E_RNA) where: Base-Base interactions energy: -276.424 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.941 local terms energy: -194.358339 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -21.067 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -371.797902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797902 (E_RNA) where: Base-Base interactions energy: -207.159 where: short stacking energy: -117.456 Base-Backbone interact. energy: -1.780 local terms energy: -162.859328 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -27.375 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: 68 Temperature: 1.300000 Total energy: -220.783464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.783464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.783464 (E_RNA) where: Base-Base interactions energy: -80.605 where: short stacking energy: -74.658 Base-Backbone interact. energy: 0.988 local terms energy: -141.166476 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -200.458612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.458612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.458612 (E_RNA) where: Base-Base interactions energy: -86.162 where: short stacking energy: -77.597 Base-Backbone interact. energy: -1.641 local terms energy: -112.655246 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -4.348 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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -762.014723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.014723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.014723 (E_RNA) where: Base-Base interactions energy: -532.171 where: short stacking energy: -227.535 Base-Backbone interact. energy: -0.743 local terms energy: -229.101591 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -63.749 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -692.170650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.170650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.170650 (E_RNA) where: Base-Base interactions energy: -455.030 where: short stacking energy: -201.819 Base-Backbone interact. energy: -3.228 local terms energy: -233.911901 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -57.703 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: 69 Temperature: 1.000000 Total energy: -671.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.382789 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -206.508 Base-Backbone interact. energy: 2.712 local terms energy: -245.854933 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -65.174 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: 69 Temperature: 1.050000 Total energy: -657.518767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.518767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.518767 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -205.940 Base-Backbone interact. energy: -0.322 local terms energy: -217.597433 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -53.761 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -612.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006489 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -186.361 Base-Backbone interact. energy: -1.492 local terms energy: -204.456298 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -47.398 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -499.329133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329133 (E_RNA) where: Base-Base interactions energy: -302.936 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.147 local terms energy: -196.246362 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -449.628392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.628392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.628392 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -133.466 Base-Backbone interact. energy: -1.042 local terms energy: -171.724339 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -30.350 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -368.662304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.662304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.662304 (E_RNA) where: Base-Base interactions energy: -215.876 where: short stacking energy: -102.992 Base-Backbone interact. energy: -1.222 local terms energy: -151.564154 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -17.949 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: 69 Temperature: 1.300000 Total energy: -222.322513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.322513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.322513 (E_RNA) where: Base-Base interactions energy: -94.178 where: short stacking energy: -76.262 Base-Backbone interact. energy: -0.224 local terms energy: -127.920542 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -199.111409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.111409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111409 (E_RNA) where: Base-Base interactions energy: -81.435 where: short stacking energy: -63.715 Base-Backbone interact. energy: 0.264 local terms energy: -117.940906 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: 5.712 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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -763.741730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.741730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.741730 (E_RNA) where: Base-Base interactions energy: -513.861 where: short stacking energy: -219.009 Base-Backbone interact. energy: -5.422 local terms energy: -244.458902 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -66.384 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -712.920064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.920064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.920064 (E_RNA) where: Base-Base interactions energy: -477.992 where: short stacking energy: -203.034 Base-Backbone interact. energy: -2.861 local terms energy: -232.066465 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -60.687 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: 70 Temperature: 1.000000 Total energy: -689.352023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.352023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.352023 (E_RNA) where: Base-Base interactions energy: -461.668 where: short stacking energy: -200.926 Base-Backbone interact. energy: 0.512 local terms energy: -228.195449 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -636.374519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.374519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.374519 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -189.300 Base-Backbone interact. energy: -1.189 local terms energy: -219.200502 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -56.122 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -600.233937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233937 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -194.524 Base-Backbone interact. energy: -2.335 local terms energy: -179.145161 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -43.109 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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -485.359582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.359582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359582 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -138.911 Base-Backbone interact. energy: -1.711 local terms energy: -184.994313 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -476.390227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.390227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.390227 (E_RNA) where: Base-Base interactions energy: -319.945 where: short stacking energy: -148.038 Base-Backbone interact. energy: -1.917 local terms energy: -154.527969 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -20.593 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -339.584005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.584005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.584005 (E_RNA) where: Base-Base interactions energy: -180.894 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.715 local terms energy: -157.974856 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -6.653 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -241.361100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.361100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.361100 (E_RNA) where: Base-Base interactions energy: -111.642 where: short stacking energy: -73.331 Base-Backbone interact. energy: 3.861 local terms energy: -133.580086 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -214.613955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.613955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613955 (E_RNA) where: Base-Base interactions energy: -74.256 where: short stacking energy: -64.433 Base-Backbone interact. energy: -3.587 local terms energy: -136.771018 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: 5.241 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -763.603372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.603372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.603372 (E_RNA) where: Base-Base interactions energy: -523.908 where: short stacking energy: -223.590 Base-Backbone interact. energy: -1.769 local terms energy: -237.926697 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -63.163 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -703.724871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.724871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.724871 (E_RNA) where: Base-Base interactions energy: -472.582 where: short stacking energy: -213.756 Base-Backbone interact. energy: -1.582 local terms energy: -229.560540 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -57.682 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: 71 Temperature: 1.000000 Total energy: -691.548329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.548329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.548329 (E_RNA) where: Base-Base interactions energy: -474.697 where: short stacking energy: -189.845 Base-Backbone interact. energy: -1.644 local terms energy: -215.207343 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -623.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.624140 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.169 local terms energy: -218.819248 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -53.353 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: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -596.469216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469216 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -177.933 Base-Backbone interact. energy: -1.911 local terms energy: -187.659866 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -43.087 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -534.398072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.398072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.398072 (E_RNA) where: Base-Base interactions energy: -345.016 where: short stacking energy: -150.949 Base-Backbone interact. energy: -1.638 local terms energy: -187.744250 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -37.335 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: 71 Temperature: 1.200000 Total energy: -499.440079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.440079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440079 (E_RNA) where: Base-Base interactions energy: -326.170 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.062 local terms energy: -173.208409 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -32.682 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -332.820749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.820749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.820749 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -103.435 Base-Backbone interact. energy: 1.528 local terms energy: -152.457957 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -16.069 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -244.253814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.253814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.253814 (E_RNA) where: Base-Base interactions energy: -114.427 where: short stacking energy: -66.869 Base-Backbone interact. energy: -1.064 local terms energy: -128.762120 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -225.209421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.209421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.209421 (E_RNA) where: Base-Base interactions energy: -102.247 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.015 local terms energy: -122.947569 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: 5.960 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -766.674036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.674036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.674036 (E_RNA) where: Base-Base interactions energy: -531.973 where: short stacking energy: -233.313 Base-Backbone interact. energy: -3.411 local terms energy: -231.289559 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -63.911 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -726.098163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.098163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.098163 (E_RNA) where: Base-Base interactions energy: -483.248 where: short stacking energy: -229.072 Base-Backbone interact. energy: -1.884 local terms energy: -240.966661 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -66.009 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: 72 Temperature: 1.000000 Total energy: -675.819558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.819558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.819558 (E_RNA) where: Base-Base interactions energy: -458.219 where: short stacking energy: -189.807 Base-Backbone interact. energy: -1.294 local terms energy: -216.305568 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -653.934531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.934531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.934531 (E_RNA) where: Base-Base interactions energy: -440.812 where: short stacking energy: -197.001 Base-Backbone interact. energy: -0.960 local terms energy: -212.162049 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -56.806 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -553.313674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313674 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -147.058 Base-Backbone interact. energy: 0.696 local terms energy: -186.777591 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -33.109 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: 72 Temperature: 1.150000 Total energy: -526.421436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.421436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421436 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -132.238 Base-Backbone interact. energy: 0.457 local terms energy: -165.583395 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -28.229 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: 72 Temperature: 1.200000 Total energy: -488.048615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048615 (E_RNA) where: Base-Base interactions energy: -294.702 where: short stacking energy: -128.784 Base-Backbone interact. energy: 1.525 local terms energy: -194.871762 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -365.479832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.479832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.479832 (E_RNA) where: Base-Base interactions energy: -222.493 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.579 local terms energy: -142.407122 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -14.089 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: 72 Temperature: 1.300000 Total energy: -304.588937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.588937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.588937 (E_RNA) where: Base-Base interactions energy: -158.297 where: short stacking energy: -101.102 Base-Backbone interact. energy: -1.147 local terms energy: -145.145508 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -203.394272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.394272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.394272 (E_RNA) where: Base-Base interactions energy: -83.176 where: short stacking energy: -52.111 Base-Backbone interact. energy: 0.382 local terms energy: -120.600127 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: 13.898 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -769.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.203044 (E_RNA) where: Base-Base interactions energy: -536.543 where: short stacking energy: -221.482 Base-Backbone interact. energy: -1.885 local terms energy: -230.774755 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -68.864 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -719.714914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.714914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.714914 (E_RNA) where: Base-Base interactions energy: -483.685 where: short stacking energy: -224.661 Base-Backbone interact. energy: -1.625 local terms energy: -234.404352 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -63.274 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: 73 Temperature: 1.000000 Total energy: -644.175645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.175645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.175645 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -190.042 Base-Backbone interact. energy: -1.420 local terms energy: -217.111922 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -683.882274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.882274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.882274 (E_RNA) where: Base-Base interactions energy: -461.051 where: short stacking energy: -212.489 Base-Backbone interact. energy: -2.075 local terms energy: -220.756033 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -63.655 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -557.137500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137500 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -171.483 Base-Backbone interact. energy: -1.131 local terms energy: -195.431290 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.634 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -532.686598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.686598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.686598 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -167.082 Base-Backbone interact. energy: -1.764 local terms energy: -179.449526 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -452.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.801964 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.838 local terms energy: -153.797065 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -26.991 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -367.560043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.560043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.560043 (E_RNA) where: Base-Base interactions energy: -215.183 where: short stacking energy: -93.639 Base-Backbone interact. energy: -1.323 local terms energy: -151.054507 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -13.379 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: 73 Temperature: 1.300000 Total energy: -307.122968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122968 (E_RNA) where: Base-Base interactions energy: -187.242 where: short stacking energy: -93.790 Base-Backbone interact. energy: -1.660 local terms energy: -118.220762 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -249.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.301078 (E_RNA) where: Base-Base interactions energy: -107.043 where: short stacking energy: -71.662 Base-Backbone interact. energy: -0.324 local terms energy: -141.934084 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: 3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -731.044553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.044553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.044553 (E_RNA) where: Base-Base interactions energy: -496.951 where: short stacking energy: -227.128 Base-Backbone interact. energy: -1.313 local terms energy: -232.780548 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -67.416 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -763.298715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.298715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.298715 (E_RNA) where: Base-Base interactions energy: -525.678 where: short stacking energy: -240.404 Base-Backbone interact. energy: -1.130 local terms energy: -236.490096 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -68.748 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: 74 Temperature: 1.000000 Total energy: -673.108888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.108888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.108888 (E_RNA) where: Base-Base interactions energy: -465.148 where: short stacking energy: -211.401 Base-Backbone interact. energy: -0.785 local terms energy: -207.176715 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -54.058 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: 74 Temperature: 1.050000 Total energy: -636.002052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.002052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.002052 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -182.135 Base-Backbone interact. energy: -0.085 local terms energy: -196.587971 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.480 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -566.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081162 (E_RNA) where: Base-Base interactions energy: -357.848 where: short stacking energy: -144.191 Base-Backbone interact. energy: -1.493 local terms energy: -206.740066 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -47.574 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -539.439396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.439396 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -153.688 Base-Backbone interact. energy: 0.292 local terms energy: -183.655803 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -474.649081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.649081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649081 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.841 local terms energy: -165.346759 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -31.904 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -357.473082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.473082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.473082 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.762 local terms energy: -142.778910 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -5.558 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: 74 Temperature: 1.300000 Total energy: -300.958924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.958924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.958924 (E_RNA) where: Base-Base interactions energy: -164.845 where: short stacking energy: -68.274 Base-Backbone interact. energy: 3.796 local terms energy: -139.909411 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: 3.203 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -218.137903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.137903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.137903 (E_RNA) where: Base-Base interactions energy: -75.585 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.793 local terms energy: -141.759986 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -747.265717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.265717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.265717 (E_RNA) where: Base-Base interactions energy: -502.099 where: short stacking energy: -231.984 Base-Backbone interact. energy: -1.184 local terms energy: -243.983148 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -64.201 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -741.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.523722 (E_RNA) where: Base-Base interactions energy: -509.816 where: short stacking energy: -225.165 Base-Backbone interact. energy: -2.726 local terms energy: -228.982262 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -67.237 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: 75 Temperature: 1.000000 Total energy: -682.389926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.389926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.389926 (E_RNA) where: Base-Base interactions energy: -471.756 where: short stacking energy: -203.334 Base-Backbone interact. energy: -0.221 local terms energy: -210.412977 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -56.781 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: 75 Temperature: 1.050000 Total energy: -644.634388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.634388 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.479 local terms energy: -212.750020 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -54.184 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -568.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.316779 (E_RNA) where: Base-Base interactions energy: -353.089 where: short stacking energy: -182.765 Base-Backbone interact. energy: -0.732 local terms energy: -214.495857 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -574.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998884 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -164.597 Base-Backbone interact. energy: -1.760 local terms energy: -192.289930 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -413.662705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.662705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662705 (E_RNA) where: Base-Base interactions energy: -243.161 where: short stacking energy: -123.844 Base-Backbone interact. energy: 2.275 local terms energy: -172.776473 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -25.534 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -360.708312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.708312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.708312 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -101.525 Base-Backbone interact. energy: -1.868 local terms energy: -155.786783 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -11.349 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: 75 Temperature: 1.300000 Total energy: -218.085461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085461 (E_RNA) where: Base-Base interactions energy: -81.436 where: short stacking energy: -73.601 Base-Backbone interact. energy: -1.066 local terms energy: -135.582798 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -211.439728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.439728 (E_RNA) where: Base-Base interactions energy: -78.531 where: short stacking energy: -74.821 Base-Backbone interact. energy: 3.929 local terms energy: -136.838562 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -734.344347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.344347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.344347 (E_RNA) where: Base-Base interactions energy: -503.325 where: short stacking energy: -241.513 Base-Backbone interact. energy: -2.256 local terms energy: -228.764009 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -67.255 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -748.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.420611 (E_RNA) where: Base-Base interactions energy: -519.395 where: short stacking energy: -227.224 Base-Backbone interact. energy: 5.410 local terms energy: -234.436335 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -64.479 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: 76 Temperature: 1.000000 Total energy: -678.997193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.997193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.997193 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -205.635 Base-Backbone interact. energy: -1.797 local terms energy: -221.751701 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -59.046 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: 76 Temperature: 1.050000 Total energy: -617.414511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.414511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414511 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.288 local terms energy: -197.620860 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -570.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587177 (E_RNA) where: Base-Base interactions energy: -350.061 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.477 local terms energy: -220.049325 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -47.019 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -577.236353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236353 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -175.353 Base-Backbone interact. energy: -1.301 local terms energy: -183.350427 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -46.495 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -398.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.081182 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -118.394 Base-Backbone interact. energy: -1.469 local terms energy: -165.811044 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -424.227586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.227586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.227586 (E_RNA) where: Base-Base interactions energy: -241.775 where: short stacking energy: -137.404 Base-Backbone interact. energy: -1.142 local terms energy: -181.310709 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -30.092 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: 76 Temperature: 1.300000 Total energy: -231.273345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273345 (E_RNA) where: Base-Base interactions energy: -88.220 where: short stacking energy: -78.652 Base-Backbone interact. energy: -1.854 local terms energy: -141.199524 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -212.892424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.892424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892424 (E_RNA) where: Base-Base interactions energy: -77.337 where: short stacking energy: -55.938 Base-Backbone interact. energy: -1.080 local terms energy: -134.475746 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -725.472749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.472749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.472749 (E_RNA) where: Base-Base interactions energy: -487.726 where: short stacking energy: -228.294 Base-Backbone interact. energy: -1.504 local terms energy: -236.242777 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -67.743 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -747.827955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.827955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.827955 (E_RNA) where: Base-Base interactions energy: -509.916 where: short stacking energy: -227.855 Base-Backbone interact. energy: -0.990 local terms energy: -236.922089 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -62.672 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: 77 Temperature: 1.000000 Total energy: -683.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.817670 (E_RNA) where: Base-Base interactions energy: -466.107 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.369 local terms energy: -217.342198 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -57.314 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -635.522018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.522018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.522018 (E_RNA) where: Base-Base interactions energy: -429.534 where: short stacking energy: -178.014 Base-Backbone interact. energy: -1.309 local terms energy: -204.678235 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -54.123 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -580.474897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474897 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -173.166 Base-Backbone interact. energy: -1.018 local terms energy: -191.511072 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -43.553 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -599.121651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121651 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -190.069 Base-Backbone interact. energy: 0.581 local terms energy: -194.656476 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -49.594 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -342.373599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.373599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.373599 (E_RNA) where: Base-Base interactions energy: -190.590 where: short stacking energy: -107.953 Base-Backbone interact. energy: -1.136 local terms energy: -150.647796 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -418.494968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.494968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.494968 (E_RNA) where: Base-Base interactions energy: -263.408 where: short stacking energy: -119.976 Base-Backbone interact. energy: 0.864 local terms energy: -155.951074 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -11.270 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: 77 Temperature: 1.300000 Total energy: -234.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.483973 (E_RNA) where: Base-Base interactions energy: -108.817 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.729 local terms energy: -124.937231 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -240.890725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.890725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.890725 (E_RNA) where: Base-Base interactions energy: -114.368 where: short stacking energy: -58.983 Base-Backbone interact. energy: 1.486 local terms energy: -128.008770 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: 10.561 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -775.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.843401 (E_RNA) where: Base-Base interactions energy: -532.176 where: short stacking energy: -237.171 Base-Backbone interact. energy: -2.851 local terms energy: -240.816575 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -62.218 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -714.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.445437 (E_RNA) where: Base-Base interactions energy: -474.713 where: short stacking energy: -220.606 Base-Backbone interact. energy: -0.812 local terms energy: -238.919854 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -64.657 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: 78 Temperature: 1.000000 Total energy: -673.428567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.428567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.428567 (E_RNA) where: Base-Base interactions energy: -463.521 where: short stacking energy: -200.172 Base-Backbone interact. energy: -0.627 local terms energy: -209.280666 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -54.655 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: 78 Temperature: 1.050000 Total energy: -638.526439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.526439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.526439 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -177.257 Base-Backbone interact. energy: 0.878 local terms energy: -215.657477 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -51.390 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -628.318816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.318816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.318816 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -183.332 Base-Backbone interact. energy: -1.366 local terms energy: -196.924555 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -519.234201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.234201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234201 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -138.236 Base-Backbone interact. energy: -1.580 local terms energy: -187.271521 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -466.547456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.547456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.547456 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -118.456 Base-Backbone interact. energy: 0.363 local terms energy: -171.274095 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -23.816 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -334.705327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.705327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.705327 (E_RNA) where: Base-Base interactions energy: -184.658 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.412 local terms energy: -149.635525 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -26.391 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: 78 Temperature: 1.300000 Total energy: -214.009487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.009487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.009487 (E_RNA) where: Base-Base interactions energy: -74.564 where: short stacking energy: -54.384 Base-Backbone interact. energy: 1.079 local terms energy: -140.525225 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -194.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.835655 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.556 local terms energy: -125.464831 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: 5.356 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -754.750845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.750845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.750845 (E_RNA) where: Base-Base interactions energy: -505.535 where: short stacking energy: -226.479 Base-Backbone interact. energy: -2.210 local terms energy: -247.005918 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -64.164 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -727.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.012249 (E_RNA) where: Base-Base interactions energy: -486.837 where: short stacking energy: -230.395 Base-Backbone interact. energy: 0.058 local terms energy: -240.233576 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -60.223 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: 79 Temperature: 1.000000 Total energy: -691.675301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.675301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.675301 (E_RNA) where: Base-Base interactions energy: -458.176 where: short stacking energy: -210.857 Base-Backbone interact. energy: -2.125 local terms energy: -231.374219 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -59.821 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: 79 Temperature: 1.050000 Total energy: -647.649657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.649657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.649657 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -186.062 Base-Backbone interact. energy: -0.325 local terms energy: -207.507569 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -48.299 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: 79 Temperature: 1.100000 Total energy: -616.758240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.758240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.758240 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -153.445 Base-Backbone interact. energy: 0.424 local terms energy: -209.546581 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -43.283 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -505.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173487 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.645 local terms energy: -183.094141 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -440.782647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.782647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.782647 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -123.926 Base-Backbone interact. energy: -1.450 local terms energy: -158.768062 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -323.112251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.112251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.112251 (E_RNA) where: Base-Base interactions energy: -168.943 where: short stacking energy: -97.824 Base-Backbone interact. energy: -1.137 local terms energy: -153.032302 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -14.567 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: 79 Temperature: 1.300000 Total energy: -223.765129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.765129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.765129 (E_RNA) where: Base-Base interactions energy: -84.888 where: short stacking energy: -82.962 Base-Backbone interact. energy: 1.946 local terms energy: -140.822681 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -200.772860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.772860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.772860 (E_RNA) where: Base-Base interactions energy: -71.399 where: short stacking energy: -55.383 Base-Backbone interact. energy: -2.782 local terms energy: -126.591444 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -2.492 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -776.338698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.338698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.338698 (E_RNA) where: Base-Base interactions energy: -518.961 where: short stacking energy: -228.307 Base-Backbone interact. energy: -4.110 local terms energy: -253.268340 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -63.195 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -718.520107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.520107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.520107 (E_RNA) where: Base-Base interactions energy: -471.031 where: short stacking energy: -229.293 Base-Backbone interact. energy: -2.320 local terms energy: -245.169244 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -68.580 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: 80 Temperature: 1.000000 Total energy: -695.544384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.544384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.544384 (E_RNA) where: Base-Base interactions energy: -474.478 where: short stacking energy: -214.085 Base-Backbone interact. energy: -1.401 local terms energy: -219.665414 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -64.657 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: 80 Temperature: 1.050000 Total energy: -671.484601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.484601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.484601 (E_RNA) where: Base-Base interactions energy: -450.083 where: short stacking energy: -203.884 Base-Backbone interact. energy: -0.763 local terms energy: -220.639316 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -54.590 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: 80 Temperature: 1.100000 Total energy: -613.900716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.900716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900716 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -167.131 Base-Backbone interact. energy: -1.218 local terms energy: -194.656393 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -38.285 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -520.002578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002578 (E_RNA) where: Base-Base interactions energy: -332.067 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.028 local terms energy: -187.907668 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -439.035237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.035237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.035237 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -121.461 Base-Backbone interact. energy: 0.256 local terms energy: -177.744852 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -29.234 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -332.529880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.529880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.529880 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.411 local terms energy: -136.667978 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -9.918 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: 80 Temperature: 1.300000 Total energy: -243.924345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.924345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.924345 (E_RNA) where: Base-Base interactions energy: -114.156 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.604 local terms energy: -129.165108 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -207.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.218936 (E_RNA) where: Base-Base interactions energy: -88.709 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.921 local terms energy: -117.589113 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: 8.815 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -767.261488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.261488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.261488 (E_RNA) where: Base-Base interactions energy: -521.075 where: short stacking energy: -229.040 Base-Backbone interact. energy: -1.766 local terms energy: -244.420497 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -63.748 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -726.036296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.036296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.036296 (E_RNA) where: Base-Base interactions energy: -491.078 where: short stacking energy: -233.951 Base-Backbone interact. energy: -1.359 local terms energy: -233.599048 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -70.618 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: 81 Temperature: 1.000000 Total energy: -687.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.962124 (E_RNA) where: Base-Base interactions energy: -459.106 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.790 local terms energy: -228.065799 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -57.794 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: 81 Temperature: 1.050000 Total energy: -669.475369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.475369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.475369 (E_RNA) where: Base-Base interactions energy: -468.866 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.606 local terms energy: -200.003725 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -51.477 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: 81 Temperature: 1.100000 Total energy: -632.072095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.072095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.072095 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -167.248 Base-Backbone interact. energy: -1.028 local terms energy: -206.065759 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -51.216 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: 81 Temperature: 1.150000 Total energy: -509.989969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.989969 (E_RNA) where: Base-Base interactions energy: -329.122 where: short stacking energy: -140.442 Base-Backbone interact. energy: -1.488 local terms energy: -179.379534 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -494.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.521068 (E_RNA) where: Base-Base interactions energy: -324.981 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.638 local terms energy: -168.902740 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.778 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -298.560832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.560832 (E_RNA) where: Base-Base interactions energy: -144.603 where: short stacking energy: -93.489 Base-Backbone interact. energy: -2.099 local terms energy: -151.858846 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -13.151 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: 81 Temperature: 1.300000 Total energy: -214.161239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.161239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.161239 (E_RNA) where: Base-Base interactions energy: -106.336 where: short stacking energy: -68.906 Base-Backbone interact. energy: 2.938 local terms energy: -110.762755 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -201.673581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.673581 (E_RNA) where: Base-Base interactions energy: -86.545 where: short stacking energy: -55.864 Base-Backbone interact. energy: 0.068 local terms energy: -115.196299 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 8.533 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -776.488710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.488710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.488710 (E_RNA) where: Base-Base interactions energy: -526.714 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.922 local terms energy: -248.852636 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -63.267 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -699.691067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.691067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.691067 (E_RNA) where: Base-Base interactions energy: -461.296 where: short stacking energy: -216.068 Base-Backbone interact. energy: -1.526 local terms energy: -236.869126 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -60.847 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: 82 Temperature: 1.000000 Total energy: -696.841376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.841376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.841376 (E_RNA) where: Base-Base interactions energy: -459.654 where: short stacking energy: -219.341 Base-Backbone interact. energy: -2.674 local terms energy: -234.513457 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -66.979 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: 82 Temperature: 1.050000 Total energy: -675.500537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.500537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.500537 (E_RNA) where: Base-Base interactions energy: -476.253 where: short stacking energy: -206.873 Base-Backbone interact. energy: -0.429 local terms energy: -198.818193 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -53.734 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: 82 Temperature: 1.100000 Total energy: -645.968194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.968194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.968194 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -184.700 Base-Backbone interact. energy: -0.442 local terms energy: -201.138297 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -48.743 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: 82 Temperature: 1.150000 Total energy: -516.082194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.082194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082194 (E_RNA) where: Base-Base interactions energy: -322.828 where: short stacking energy: -146.110 Base-Backbone interact. energy: -2.176 local terms energy: -191.078283 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -468.259108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.259108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.259108 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -127.509 Base-Backbone interact. energy: 1.082 local terms energy: -182.819368 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -30.254 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -314.029717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.029717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.029717 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -86.305 Base-Backbone interact. energy: -1.315 local terms energy: -136.573186 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -9.609 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: 82 Temperature: 1.300000 Total energy: -203.106555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.106555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.106555 (E_RNA) where: Base-Base interactions energy: -73.828 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.112 local terms energy: -129.166219 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: 4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -197.075024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.075024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.075024 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -59.491 Base-Backbone interact. energy: 4.076 local terms energy: -133.319111 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: 1.505 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -763.042768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.042768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.042768 (E_RNA) where: Base-Base interactions energy: -517.705 where: short stacking energy: -244.214 Base-Backbone interact. energy: -3.232 local terms energy: -242.106253 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -64.705 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -710.331750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.331750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.331750 (E_RNA) where: Base-Base interactions energy: -472.816 where: short stacking energy: -222.956 Base-Backbone interact. energy: -2.683 local terms energy: -234.832314 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -65.200 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: 83 Temperature: 1.000000 Total energy: -677.116171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.116171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.116171 (E_RNA) where: Base-Base interactions energy: -468.077 where: short stacking energy: -224.150 Base-Backbone interact. energy: -0.138 local terms energy: -208.901237 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -58.002 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: 83 Temperature: 1.050000 Total energy: -663.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.310290 (E_RNA) where: Base-Base interactions energy: -446.720 where: short stacking energy: -201.334 Base-Backbone interact. energy: -0.515 local terms energy: -216.075338 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -52.605 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: 83 Temperature: 1.100000 Total energy: -641.069391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.069391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.069391 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -183.779 Base-Backbone interact. energy: -0.787 local terms energy: -201.801136 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.688 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: 83 Temperature: 1.150000 Total energy: -508.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904907 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -153.591 Base-Backbone interact. energy: -1.859 local terms energy: -172.758973 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.397031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397031 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -149.068 Base-Backbone interact. energy: 0.058 local terms energy: -184.863490 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -45.139 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -348.640119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.640119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.640119 (E_RNA) where: Base-Base interactions energy: -193.711 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.453 local terms energy: -154.476160 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -20.155 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: 83 Temperature: 1.300000 Total energy: -215.066460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.066460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.066460 (E_RNA) where: Base-Base interactions energy: -81.884 where: short stacking energy: -61.602 Base-Backbone interact. energy: 0.231 local terms energy: -133.413266 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -198.989897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.989897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.989897 (E_RNA) where: Base-Base interactions energy: -72.088 where: short stacking energy: -68.023 Base-Backbone interact. energy: 0.661 local terms energy: -127.562648 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -4.009 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -756.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.676023 (E_RNA) where: Base-Base interactions energy: -513.696 where: short stacking energy: -227.316 Base-Backbone interact. energy: -2.660 local terms energy: -240.319310 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -693.800999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.800999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.800999 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.968 local terms energy: -234.275817 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -58.039 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: 84 Temperature: 1.000000 Total energy: -677.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.979963 (E_RNA) where: Base-Base interactions energy: -459.590 where: short stacking energy: -203.746 Base-Backbone interact. energy: -0.243 local terms energy: -218.147123 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -57.802 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: 84 Temperature: 1.050000 Total energy: -675.390292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.390292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.390292 (E_RNA) where: Base-Base interactions energy: -450.178 where: short stacking energy: -199.143 Base-Backbone interact. energy: -0.390 local terms energy: -224.823112 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -52.130 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: 84 Temperature: 1.100000 Total energy: -670.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.733513 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -192.516 Base-Backbone interact. energy: -2.156 local terms energy: -202.717107 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -54.450 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: 84 Temperature: 1.150000 Total energy: -468.969588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.969588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.969588 (E_RNA) where: Base-Base interactions energy: -306.816 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.288 local terms energy: -161.866074 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.354333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.354333 (E_RNA) where: Base-Base interactions energy: -327.269 where: short stacking energy: -142.594 Base-Backbone interact. energy: -1.710 local terms energy: -182.375059 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.914 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -297.349741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.349741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.349741 (E_RNA) where: Base-Base interactions energy: -166.634 where: short stacking energy: -79.798 Base-Backbone interact. energy: -1.094 local terms energy: -129.621570 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -4.964 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -210.538704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.538704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.538704 (E_RNA) where: Base-Base interactions energy: -102.408 where: short stacking energy: -65.599 Base-Backbone interact. energy: 3.203 local terms energy: -111.333561 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -209.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.860813 (E_RNA) where: Base-Base interactions energy: -83.038 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.645 local terms energy: -126.177871 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: 11.783 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -767.811719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.811719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.811719 (E_RNA) where: Base-Base interactions energy: -532.075 where: short stacking energy: -226.796 Base-Backbone interact. energy: -2.026 local terms energy: -233.710643 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -65.055 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -677.847743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.847743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.847743 (E_RNA) where: Base-Base interactions energy: -451.694 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.246 local terms energy: -225.908052 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -49.411 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: 85 Temperature: 1.000000 Total energy: -689.557612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.557612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.557612 (E_RNA) where: Base-Base interactions energy: -460.471 where: short stacking energy: -189.852 Base-Backbone interact. energy: 1.602 local terms energy: -230.688252 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -52.110 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: 85 Temperature: 1.050000 Total energy: -669.055637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.055637 (E_RNA) where: Base-Base interactions energy: -455.284 where: short stacking energy: -184.167 Base-Backbone interact. energy: -3.085 local terms energy: -210.686877 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -57.613 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -639.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.650671 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -195.154 Base-Backbone interact. energy: -0.963 local terms energy: -221.419009 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -50.327 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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -481.079362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.079362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079362 (E_RNA) where: Base-Base interactions energy: -315.177 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.325 local terms energy: -165.577596 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -451.920941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.920941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.920941 (E_RNA) where: Base-Base interactions energy: -278.083 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.345 local terms energy: -173.492814 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -27.883 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: 85 Temperature: 1.250000 Total energy: -247.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371000 (E_RNA) where: Base-Base interactions energy: -99.229 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.105 local terms energy: -148.037102 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -1.657 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -284.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.725086 (E_RNA) where: Base-Base interactions energy: -156.334 where: short stacking energy: -91.762 Base-Backbone interact. energy: 0.069 local terms energy: -128.459097 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -210.903263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.903263 (E_RNA) where: Base-Base interactions energy: -79.401 where: short stacking energy: -47.731 Base-Backbone interact. energy: 0.174 local terms energy: -131.675718 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: 5.332 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -779.807255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.807255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.807255 (E_RNA) where: Base-Base interactions energy: -540.725 where: short stacking energy: -214.026 Base-Backbone interact. energy: -1.658 local terms energy: -237.424648 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -64.402 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -687.144033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.144033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.144033 (E_RNA) where: Base-Base interactions energy: -472.339 where: short stacking energy: -204.595 Base-Backbone interact. energy: -0.580 local terms energy: -214.224710 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -52.047 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: 86 Temperature: 1.000000 Total energy: -673.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.941555 (E_RNA) where: Base-Base interactions energy: -455.659 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.883 local terms energy: -216.399195 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -52.432 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: 86 Temperature: 1.050000 Total energy: -659.006254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.006254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.006254 (E_RNA) where: Base-Base interactions energy: -447.361 where: short stacking energy: -193.109 Base-Backbone interact. energy: 1.393 local terms energy: -213.037688 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -48.730 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -635.911383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.911383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.911383 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -173.303 Base-Backbone interact. energy: 0.083 local terms energy: -202.277950 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.703 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -463.340335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340335 (E_RNA) where: Base-Base interactions energy: -273.958 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.730 local terms energy: -188.652202 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -459.991808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991808 (E_RNA) where: Base-Base interactions energy: -284.338 where: short stacking energy: -134.463 Base-Backbone interact. energy: -1.378 local terms energy: -174.276289 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -23.564 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: 86 Temperature: 1.250000 Total energy: -247.298954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.298954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.298954 (E_RNA) where: Base-Base interactions energy: -96.040 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.657 local terms energy: -150.601922 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -12.243 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -294.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812573 (E_RNA) where: Base-Base interactions energy: -162.401 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.681 local terms energy: -131.730434 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -220.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.284913 (E_RNA) where: Base-Base interactions energy: -69.381 where: short stacking energy: -66.709 Base-Backbone interact. energy: -0.622 local terms energy: -150.281069 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -16.668 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -769.629670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.629670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.629670 (E_RNA) where: Base-Base interactions energy: -518.028 where: short stacking energy: -231.339 Base-Backbone interact. energy: 0.309 local terms energy: -251.910025 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -704.656386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.656386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.656386 (E_RNA) where: Base-Base interactions energy: -484.453 where: short stacking energy: -225.683 Base-Backbone interact. energy: -0.530 local terms energy: -219.673394 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -58.736 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: 87 Temperature: 1.000000 Total energy: -667.135647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.135647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.135647 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -188.227 Base-Backbone interact. energy: -0.893 local terms energy: -233.542583 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -50.905 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: 87 Temperature: 1.050000 Total energy: -684.186582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.186582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.186582 (E_RNA) where: Base-Base interactions energy: -468.648 where: short stacking energy: -187.484 Base-Backbone interact. energy: -2.016 local terms energy: -213.522652 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -56.815 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -602.481859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481859 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -185.329 Base-Backbone interact. energy: -2.164 local terms energy: -198.888043 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -38.097 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -525.149465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149465 (E_RNA) where: Base-Base interactions energy: -327.231 where: short stacking energy: -153.509 Base-Backbone interact. energy: -1.675 local terms energy: -196.243970 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -473.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827313 (E_RNA) where: Base-Base interactions energy: -300.201 where: short stacking energy: -131.328 Base-Backbone interact. energy: -1.564 local terms energy: -172.062928 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -26.892 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -288.542032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.542032 (E_RNA) where: Base-Base interactions energy: -138.776 where: short stacking energy: -79.962 Base-Backbone interact. energy: 0.454 local terms energy: -150.219623 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -8.601 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -228.253616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.253616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.253616 (E_RNA) where: Base-Base interactions energy: -87.085 where: short stacking energy: -68.411 Base-Backbone interact. energy: 0.276 local terms energy: -141.444601 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -199.797387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.797387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.797387 (E_RNA) where: Base-Base interactions energy: -81.088 where: short stacking energy: -70.794 Base-Backbone interact. energy: -1.284 local terms energy: -117.425757 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -3.704 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -783.418031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.418031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.418031 (E_RNA) where: Base-Base interactions energy: -545.586 where: short stacking energy: -242.683 Base-Backbone interact. energy: -1.879 local terms energy: -235.953473 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -68.599 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -699.739025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.739025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.739025 (E_RNA) where: Base-Base interactions energy: -474.974 where: short stacking energy: -229.386 Base-Backbone interact. energy: -0.553 local terms energy: -224.212947 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -61.522 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: 88 Temperature: 1.000000 Total energy: -703.815540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.815540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.815540 (E_RNA) where: Base-Base interactions energy: -489.036 where: short stacking energy: -193.907 Base-Backbone interact. energy: -1.662 local terms energy: -213.117291 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -674.758565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.758565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.758565 (E_RNA) where: Base-Base interactions energy: -464.568 where: short stacking energy: -205.009 Base-Backbone interact. energy: -1.644 local terms energy: -208.545970 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -57.383 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -629.644988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.644988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.644988 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.715 local terms energy: -220.989942 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -57.998 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -512.039699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.039699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039699 (E_RNA) where: Base-Base interactions energy: -320.601 where: short stacking energy: -153.112 Base-Backbone interact. energy: 0.428 local terms energy: -191.866872 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -37.015 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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -339.929249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.929249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.929249 (E_RNA) where: Base-Base interactions energy: -178.570 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.853 local terms energy: -160.506603 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -413.590906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.590906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.590906 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -102.846 Base-Backbone interact. energy: -1.887 local terms energy: -154.954407 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -11.506 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -210.873917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.873917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.873917 (E_RNA) where: Base-Base interactions energy: -66.321 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.633 local terms energy: -143.920542 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -234.321736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.321736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.321736 (E_RNA) where: Base-Base interactions energy: -139.525 where: short stacking energy: -63.097 Base-Backbone interact. energy: -1.534 local terms energy: -93.262837 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: 16.573 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -776.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.534029 (E_RNA) where: Base-Base interactions energy: -539.193 where: short stacking energy: -242.775 Base-Backbone interact. energy: -0.213 local terms energy: -237.128025 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -68.658 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -720.799575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.799575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.799575 (E_RNA) where: Base-Base interactions energy: -483.299 where: short stacking energy: -191.299 Base-Backbone interact. energy: -1.070 local terms energy: -236.430439 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -48.388 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: 89 Temperature: 1.000000 Total energy: -679.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.481667 (E_RNA) where: Base-Base interactions energy: -453.965 where: short stacking energy: -215.084 Base-Backbone interact. energy: 1.790 local terms energy: -227.307146 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -653.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.725982 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -198.648 Base-Backbone interact. energy: -1.615 local terms energy: -217.942031 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -48.971 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -612.046879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046879 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -199.273 Base-Backbone interact. energy: -1.278 local terms energy: -199.368594 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -56.580 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -510.061821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061821 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -142.850 Base-Backbone interact. energy: 0.725 local terms energy: -180.292452 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -43.113 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -390.132435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.132435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.132435 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.545 local terms energy: -174.517622 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -363.673126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.673126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.673126 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -102.156 Base-Backbone interact. energy: 2.073 local terms energy: -142.314808 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -11.958 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -243.684613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.684613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.684613 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.984 local terms energy: -150.653280 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -252.128060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.128060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.128060 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -63.646 Base-Backbone interact. energy: 2.714 local terms energy: -143.092138 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: 3.337 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -783.402296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.402296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.402296 (E_RNA) where: Base-Base interactions energy: -522.685 where: short stacking energy: -219.645 Base-Backbone interact. energy: -4.753 local terms energy: -255.964920 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -68.504 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -729.044567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.044567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.044567 (E_RNA) where: Base-Base interactions energy: -499.486 where: short stacking energy: -214.171 Base-Backbone interact. energy: 0.041 local terms energy: -229.600014 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -61.916 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: 90 Temperature: 1.000000 Total energy: -684.118762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.118762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.118762 (E_RNA) where: Base-Base interactions energy: -462.843 where: short stacking energy: -223.471 Base-Backbone interact. energy: -1.022 local terms energy: -220.253555 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -636.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.976833 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -186.483 Base-Backbone interact. energy: -1.636 local terms energy: -204.035160 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -51.142 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -499.208260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.208260 (E_RNA) where: Base-Base interactions energy: -313.886 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.051 local terms energy: -185.271272 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -32.612 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -546.214584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214584 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.235 local terms energy: -178.173284 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -35.958 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -397.334949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.334949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.334949 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -131.056 Base-Backbone interact. energy: -1.320 local terms energy: -174.942526 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -317.135596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.135596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.135596 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.627 local terms energy: -148.284196 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -14.460 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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -224.597523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.597523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.597523 (E_RNA) where: Base-Base interactions energy: -77.978 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.443 local terms energy: -146.176825 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -183.840733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.840733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.840733 (E_RNA) where: Base-Base interactions energy: -66.576 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.623 local terms energy: -116.641950 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: 16.077 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -761.799427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.799427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.799427 (E_RNA) where: Base-Base interactions energy: -509.061 where: short stacking energy: -229.544 Base-Backbone interact. energy: -2.032 local terms energy: -250.705645 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -71.741 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -721.630058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.630058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.630058 (E_RNA) where: Base-Base interactions energy: -489.971 where: short stacking energy: -211.492 Base-Backbone interact. energy: -0.434 local terms energy: -231.225236 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -60.534 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: 91 Temperature: 1.000000 Total energy: -698.815149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.815149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.815149 (E_RNA) where: Base-Base interactions energy: -470.398 where: short stacking energy: -207.197 Base-Backbone interact. energy: 0.166 local terms energy: -228.583001 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -665.164186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.164186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.164186 (E_RNA) where: Base-Base interactions energy: -456.892 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.714 local terms energy: -207.558130 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.654 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -490.444018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.444018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.444018 (E_RNA) where: Base-Base interactions energy: -310.953 where: short stacking energy: -153.196 Base-Backbone interact. energy: 3.567 local terms energy: -183.057967 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -34.605 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -559.567235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567235 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -159.468 Base-Backbone interact. energy: -2.640 local terms energy: -195.945474 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -41.299 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -380.491118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491118 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.295 local terms energy: -174.107803 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -329.611227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.611227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.611227 (E_RNA) where: Base-Base interactions energy: -159.048 where: short stacking energy: -103.516 Base-Backbone interact. energy: -1.379 local terms energy: -169.184935 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -22.514 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -256.996068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.996068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.996068 (E_RNA) where: Base-Base interactions energy: -120.474 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.854 local terms energy: -135.667571 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -198.802216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.802216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.802216 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -60.959 Base-Backbone interact. energy: 0.889 local terms energy: -128.231482 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: 2.892 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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -769.048010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.048010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.048010 (E_RNA) where: Base-Base interactions energy: -535.205 where: short stacking energy: -224.945 Base-Backbone interact. energy: -1.765 local terms energy: -232.078355 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -62.561 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -712.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.072053 (E_RNA) where: Base-Base interactions energy: -473.392 where: short stacking energy: -220.421 Base-Backbone interact. energy: -3.311 local terms energy: -235.368794 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -62.159 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: 92 Temperature: 1.000000 Total energy: -667.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.965103 (E_RNA) where: Base-Base interactions energy: -452.780 where: short stacking energy: -202.879 Base-Backbone interact. energy: 2.057 local terms energy: -217.242152 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -55.636 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: 92 Temperature: 1.050000 Total energy: -683.853072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.853072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.853072 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -204.178 Base-Backbone interact. energy: 1.710 local terms energy: -231.988165 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -62.951 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -571.382232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382232 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -183.104 Base-Backbone interact. energy: -1.159 local terms energy: -196.056179 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -49.502 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -480.193920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193920 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -159.366 Base-Backbone interact. energy: -1.761 local terms energy: -164.430036 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -36.352 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -301.509481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.509481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.509481 (E_RNA) where: Base-Base interactions energy: -170.127 where: short stacking energy: -85.656 Base-Backbone interact. energy: 1.042 local terms energy: -132.424348 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -7.048 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -338.677342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.677342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.677342 (E_RNA) where: Base-Base interactions energy: -193.402 where: short stacking energy: -87.386 Base-Backbone interact. energy: -1.313 local terms energy: -143.962123 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -14.452 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -220.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.257356 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -70.103 Base-Backbone interact. energy: 0.206 local terms energy: -141.408275 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -205.853983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.853983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.853983 (E_RNA) where: Base-Base interactions energy: -73.094 where: short stacking energy: -54.255 Base-Backbone interact. energy: 0.459 local terms energy: -133.218928 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: 6.959 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -778.667147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.667147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.667147 (E_RNA) where: Base-Base interactions energy: -543.230 where: short stacking energy: -227.558 Base-Backbone interact. energy: -1.681 local terms energy: -233.755980 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -63.522 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -717.808585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.808585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.808585 (E_RNA) where: Base-Base interactions energy: -472.668 where: short stacking energy: -214.413 Base-Backbone interact. energy: -0.609 local terms energy: -244.531658 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -64.629 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: 93 Temperature: 1.000000 Total energy: -680.412494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.412494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.412494 (E_RNA) where: Base-Base interactions energy: -462.333 where: short stacking energy: -212.389 Base-Backbone interact. energy: -0.832 local terms energy: -217.247395 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -55.524 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: 93 Temperature: 1.050000 Total energy: -661.158372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.158372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.158372 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -186.366 Base-Backbone interact. energy: -1.483 local terms energy: -209.019752 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -47.097 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -624.974252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.974252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.974252 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -179.882 Base-Backbone interact. energy: -0.260 local terms energy: -203.111838 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -53.722 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -509.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804434 (E_RNA) where: Base-Base interactions energy: -319.729 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.056 local terms energy: -190.019158 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -282.704006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.704006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.704006 (E_RNA) where: Base-Base interactions energy: -135.664 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.149 local terms energy: -146.890723 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -3.344 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -329.516770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.516770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.516770 (E_RNA) where: Base-Base interactions energy: -166.881 where: short stacking energy: -92.603 Base-Backbone interact. energy: 2.638 local terms energy: -165.273980 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -16.882 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -220.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.363075 (E_RNA) where: Base-Base interactions energy: -91.960 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.778 local terms energy: -127.625240 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -203.897200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.897200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.897200 (E_RNA) where: Base-Base interactions energy: -77.547 where: short stacking energy: -71.516 Base-Backbone interact. energy: 0.185 local terms energy: -126.535659 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: 2.795 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -790.609482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.609482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.609482 (E_RNA) where: Base-Base interactions energy: -551.125 where: short stacking energy: -231.670 Base-Backbone interact. energy: -3.766 local terms energy: -235.719047 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -58.592 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -711.904794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.904794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.904794 (E_RNA) where: Base-Base interactions energy: -482.334 where: short stacking energy: -231.434 Base-Backbone interact. energy: -0.615 local terms energy: -228.956330 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -62.439 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: 94 Temperature: 1.000000 Total energy: -703.111202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.111202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.111202 (E_RNA) where: Base-Base interactions energy: -497.267 where: short stacking energy: -193.155 Base-Backbone interact. energy: -0.392 local terms energy: -205.451908 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -671.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.430378 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -195.346 Base-Backbone interact. energy: -1.575 local terms energy: -225.086835 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -49.820 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -626.718252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.718252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.718252 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -183.040 Base-Backbone interact. energy: -0.944 local terms energy: -214.854891 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -55.421 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -461.742406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.742406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.742406 (E_RNA) where: Base-Base interactions energy: -283.003 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.555 local terms energy: -178.184163 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -32.867 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -340.920720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.920720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.920720 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -98.723 Base-Backbone interact. energy: 0.096 local terms energy: -161.086204 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -278.891440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.891440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.891440 (E_RNA) where: Base-Base interactions energy: -140.523 where: short stacking energy: -73.588 Base-Backbone interact. energy: 0.109 local terms energy: -138.477416 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: 3.404 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: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -232.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.872006 (E_RNA) where: Base-Base interactions energy: -102.424 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.602 local terms energy: -129.845751 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -206.109447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.109447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.109447 (E_RNA) where: Base-Base interactions energy: -76.543 where: short stacking energy: -56.810 Base-Backbone interact. energy: 1.039 local terms energy: -130.605827 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -1.500 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -764.214472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.214472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.214472 (E_RNA) where: Base-Base interactions energy: -539.799 where: short stacking energy: -210.919 Base-Backbone interact. energy: -0.841 local terms energy: -223.574622 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -60.340 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -709.328699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.328699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.328699 (E_RNA) where: Base-Base interactions energy: -468.518 where: short stacking energy: -220.417 Base-Backbone interact. energy: -1.193 local terms energy: -239.617699 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -60.246 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: 95 Temperature: 1.000000 Total energy: -680.713891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.713891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.713891 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -190.557 Base-Backbone interact. energy: 0.394 local terms energy: -212.521222 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -659.477698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.477698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.477698 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -186.527 Base-Backbone interact. energy: -1.719 local terms energy: -209.169032 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -623.173821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.173821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.173821 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.523 local terms energy: -219.818504 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -53.609 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -449.730776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730776 (E_RNA) where: Base-Base interactions energy: -285.433 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.499 local terms energy: -163.798240 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -36.251 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -392.596431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596431 (E_RNA) where: Base-Base interactions energy: -228.198 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.816 local terms energy: -163.582460 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -329.598669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.598669 (E_RNA) where: Base-Base interactions energy: -193.748 where: short stacking energy: -104.372 Base-Backbone interact. energy: -0.801 local terms energy: -135.049427 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -7.756 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -203.388929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.388929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.388929 (E_RNA) where: Base-Base interactions energy: -81.536 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.568 local terms energy: -121.284622 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: 11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -211.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.099855 (E_RNA) where: Base-Base interactions energy: -88.488 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.808 local terms energy: -121.803793 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -1.885 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -753.805975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.805975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.805975 (E_RNA) where: Base-Base interactions energy: -503.089 where: short stacking energy: -220.860 Base-Backbone interact. energy: -2.357 local terms energy: -248.360140 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -64.593 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -714.563357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.563357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.563357 (E_RNA) where: Base-Base interactions energy: -474.337 where: short stacking energy: -232.767 Base-Backbone interact. energy: -0.967 local terms energy: -239.259196 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -67.547 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: 96 Temperature: 1.000000 Total energy: -666.341538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.341538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.341538 (E_RNA) where: Base-Base interactions energy: -460.298 where: short stacking energy: -180.267 Base-Backbone interact. energy: -1.073 local terms energy: -204.971491 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -638.541123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.541123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.541123 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -174.363 Base-Backbone interact. energy: -1.279 local terms energy: -203.650531 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -47.604 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -622.193601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.193601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.193601 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -176.321 Base-Backbone interact. energy: 0.170 local terms energy: -199.483897 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -41.466 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -474.500269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.500269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.500269 (E_RNA) where: Base-Base interactions energy: -283.239 where: short stacking energy: -146.700 Base-Backbone interact. energy: -1.955 local terms energy: -189.306639 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -42.267 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -384.775780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.775780 (E_RNA) where: Base-Base interactions energy: -213.917 where: short stacking energy: -113.081 Base-Backbone interact. energy: 0.961 local terms energy: -171.820422 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -322.611575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611575 (E_RNA) where: Base-Base interactions energy: -162.251 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.614 local terms energy: -159.746129 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -18.013 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: 96 Temperature: 1.300000 Total energy: -206.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.206498 (E_RNA) where: Base-Base interactions energy: -69.391 where: short stacking energy: -43.820 Base-Backbone interact. energy: 0.867 local terms energy: -137.682969 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -196.666915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.666915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.666915 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -47.670 Base-Backbone interact. energy: -1.135 local terms energy: -138.283468 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -12.135 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -760.518474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.518474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.518474 (E_RNA) where: Base-Base interactions energy: -514.215 where: short stacking energy: -232.069 Base-Backbone interact. energy: -1.269 local terms energy: -245.034612 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -64.652 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -716.370957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.370957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.370957 (E_RNA) where: Base-Base interactions energy: -477.367 where: short stacking energy: -236.222 Base-Backbone interact. energy: -2.495 local terms energy: -236.509221 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -63.796 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: 97 Temperature: 1.000000 Total energy: -685.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.506982 (E_RNA) where: Base-Base interactions energy: -473.253 where: short stacking energy: -181.040 Base-Backbone interact. energy: 2.730 local terms energy: -214.983831 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -649.913957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.913957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.913957 (E_RNA) where: Base-Base interactions energy: -444.919 where: short stacking energy: -211.739 Base-Backbone interact. energy: -0.168 local terms energy: -204.827069 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -59.837 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -616.952179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.952179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.952179 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -189.589 Base-Backbone interact. energy: 0.174 local terms energy: -212.648744 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -481.397800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397800 (E_RNA) where: Base-Base interactions energy: -286.114 where: short stacking energy: -145.770 Base-Backbone interact. energy: -1.225 local terms energy: -194.058806 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -30.904 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -369.177239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.177239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.177239 (E_RNA) where: Base-Base interactions energy: -209.786 where: short stacking energy: -105.271 Base-Backbone interact. energy: -1.865 local terms energy: -157.526523 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -330.510585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510585 (E_RNA) where: Base-Base interactions energy: -170.198 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.523 local terms energy: -159.789090 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -11.769 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: 97 Temperature: 1.300000 Total energy: -208.697579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.697579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.697579 (E_RNA) where: Base-Base interactions energy: -87.774 where: short stacking energy: -68.341 Base-Backbone interact. energy: -1.626 local terms energy: -119.297379 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: 4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -228.036393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.036393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036393 (E_RNA) where: Base-Base interactions energy: -97.032 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.512 local terms energy: -130.492863 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -732.716913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.716913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.716913 (E_RNA) where: Base-Base interactions energy: -484.843 where: short stacking energy: -235.477 Base-Backbone interact. energy: -1.349 local terms energy: -246.524550 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -62.637 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -762.905502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.905502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.905502 (E_RNA) where: Base-Base interactions energy: -525.587 where: short stacking energy: -219.276 Base-Backbone interact. energy: -1.177 local terms energy: -236.141332 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -68.864 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: 98 Temperature: 1.000000 Total energy: -688.241651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.241651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.241651 (E_RNA) where: Base-Base interactions energy: -471.184 where: short stacking energy: -226.248 Base-Backbone interact. energy: -0.409 local terms energy: -216.648197 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -52.481 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: 98 Temperature: 1.050000 Total energy: -646.795927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.795927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.795927 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.345 local terms energy: -209.680831 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -49.605 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -618.974797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.974797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.974797 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.135 local terms energy: -203.675785 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -45.433 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -432.312124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.312124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.312124 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.939 local terms energy: -170.456211 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -23.601 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -392.729338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.729338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729338 (E_RNA) where: Base-Base interactions energy: -229.719 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.929 local terms energy: -162.081402 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -309.711771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.711771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.711771 (E_RNA) where: Base-Base interactions energy: -170.047 where: short stacking energy: -86.026 Base-Backbone interact. energy: 0.232 local terms energy: -139.896708 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -13.929 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -251.777974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.777974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.777974 (E_RNA) where: Base-Base interactions energy: -119.278 where: short stacking energy: -87.138 Base-Backbone interact. energy: 4.182 local terms energy: -136.681693 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -218.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.730740 (E_RNA) where: Base-Base interactions energy: -95.074 where: short stacking energy: -65.497 Base-Backbone interact. energy: 0.513 local terms energy: -124.169504 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -715.563466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.563466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.563466 (E_RNA) where: Base-Base interactions energy: -479.455 where: short stacking energy: -222.938 Base-Backbone interact. energy: -0.208 local terms energy: -235.900273 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -65.247 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -757.327864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.327864 (E_RNA) where: Base-Base interactions energy: -518.557 where: short stacking energy: -224.595 Base-Backbone interact. energy: -0.727 local terms energy: -238.044415 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -69.273 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: 99 Temperature: 1.000000 Total energy: -676.937951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.937951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.937951 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -206.360 Base-Backbone interact. energy: 0.054 local terms energy: -234.629178 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -58.060 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: 99 Temperature: 1.050000 Total energy: -640.944966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.944966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.944966 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -179.548 Base-Backbone interact. energy: 4.171 local terms energy: -204.235546 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -47.527 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -639.603542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.603542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.603542 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -186.059 Base-Backbone interact. energy: -0.757 local terms energy: -227.129454 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -56.480 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -409.863659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.863659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863659 (E_RNA) where: Base-Base interactions energy: -231.752 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.412 local terms energy: -177.700069 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -415.718154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.718154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.718154 (E_RNA) where: Base-Base interactions energy: -251.937 where: short stacking energy: -125.396 Base-Backbone interact. energy: 3.488 local terms energy: -167.268526 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -21.651 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: 99 Temperature: 1.250000 Total energy: -236.180653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.180653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.180653 (E_RNA) where: Base-Base interactions energy: -101.016 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.919 local terms energy: -134.246055 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -4.119 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: 99 Temperature: 1.300000 Total energy: -263.605763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.605763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.605763 (E_RNA) where: Base-Base interactions energy: -133.816 where: short stacking energy: -101.843 Base-Backbone interact. energy: 0.012 local terms energy: -129.801698 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -215.213644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.213644 (E_RNA) where: Base-Base interactions energy: -85.993 where: short stacking energy: -53.864 Base-Backbone interact. energy: 0.066 local terms energy: -129.286675 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: 10.995 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -766.372016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.372016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.372016 (E_RNA) where: Base-Base interactions energy: -515.163 where: short stacking energy: -232.239 Base-Backbone interact. energy: -1.672 local terms energy: -249.536848 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -70.855 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -718.606758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.606758 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -234.563 Base-Backbone interact. energy: -1.028 local terms energy: -234.174453 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -63.286 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: 100 Temperature: 1.000000 Total energy: -684.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.376318 (E_RNA) where: Base-Base interactions energy: -462.303 where: short stacking energy: -217.837 Base-Backbone interact. energy: -0.641 local terms energy: -221.432172 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -62.801 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: 100 Temperature: 1.050000 Total energy: -641.415388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.415388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.415388 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -175.922 Base-Backbone interact. energy: -1.882 local terms energy: -212.338608 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -41.392 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -633.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.989382 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.652 local terms energy: -197.173865 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -43.567 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -408.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.692022 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -126.914 Base-Backbone interact. energy: -1.415 local terms energy: -165.724436 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -456.797507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.797507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.797507 (E_RNA) where: Base-Base interactions energy: -293.487 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.383 local terms energy: -162.927425 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -30.154 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: 100 Temperature: 1.250000 Total energy: -245.004952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.004952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.004952 (E_RNA) where: Base-Base interactions energy: -111.881 where: short stacking energy: -103.970 Base-Backbone interact. energy: 2.745 local terms energy: -135.868818 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -13.159 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: 100 Temperature: 1.300000 Total energy: -235.779473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.779473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.779473 (E_RNA) where: Base-Base interactions energy: -95.905 where: short stacking energy: -74.362 Base-Backbone interact. energy: -1.828 local terms energy: -138.045904 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -5.400 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -233.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578522 (E_RNA) where: Base-Base interactions energy: -90.151 where: short stacking energy: -61.471 Base-Backbone interact. energy: 2.594 local terms energy: -146.021223 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: 3.436 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -771.020578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.020578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.020578 (E_RNA) where: Base-Base interactions energy: -534.130 where: short stacking energy: -234.544 Base-Backbone interact. energy: -2.289 local terms energy: -234.601605 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -70.146 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -718.745186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.745186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.745186 (E_RNA) where: Base-Base interactions energy: -481.207 where: short stacking energy: -215.162 Base-Backbone interact. energy: -1.615 local terms energy: -235.923325 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -59.221 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: 101 Temperature: 1.000000 Total energy: -684.585550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.585550 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -211.706 Base-Backbone interact. energy: 0.259 local terms energy: -233.195079 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -62.371 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: 101 Temperature: 1.050000 Total energy: -649.895792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.895792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.895792 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -189.659 Base-Backbone interact. energy: -1.949 local terms energy: -219.420111 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -55.464 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -611.964316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964316 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -182.291 Base-Backbone interact. energy: -0.737 local terms energy: -192.784421 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.833 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -501.219533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.219533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219533 (E_RNA) where: Base-Base interactions energy: -319.037 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.290 local terms energy: -181.892800 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -28.650 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -391.144941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144941 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -98.951 Base-Backbone interact. energy: 0.660 local terms energy: -165.848308 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -9.665 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: 101 Temperature: 1.250000 Total energy: -225.883160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.883160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.883160 (E_RNA) where: Base-Base interactions energy: -78.452 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.090 local terms energy: -147.341543 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: 0.008 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: 101 Temperature: 1.300000 Total energy: -222.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.894479 (E_RNA) where: Base-Base interactions energy: -95.644 where: short stacking energy: -66.005 Base-Backbone interact. energy: -1.210 local terms energy: -126.040469 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -202.855280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.855280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.855280 (E_RNA) where: Base-Base interactions energy: -85.698 where: short stacking energy: -60.010 Base-Backbone interact. energy: 0.924 local terms energy: -118.081964 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -747.153233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.153233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.153233 (E_RNA) where: Base-Base interactions energy: -505.821 where: short stacking energy: -237.590 Base-Backbone interact. energy: -2.361 local terms energy: -238.970720 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -65.721 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -738.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.844992 (E_RNA) where: Base-Base interactions energy: -510.132 where: short stacking energy: -227.633 Base-Backbone interact. energy: -2.003 local terms energy: -226.710572 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -63.428 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: 102 Temperature: 1.000000 Total energy: -694.124542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.124542 (E_RNA) where: Base-Base interactions energy: -465.664 where: short stacking energy: -222.524 Base-Backbone interact. energy: 3.308 local terms energy: -231.768552 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -66.298 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: 102 Temperature: 1.050000 Total energy: -657.276388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.276388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.276388 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -205.837 Base-Backbone interact. energy: -1.062 local terms energy: -219.799485 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -63.901 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: 102 Temperature: 1.100000 Total energy: -614.585852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.585852 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -171.860 Base-Backbone interact. energy: 0.025 local terms energy: -185.763566 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -38.907 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -519.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.134568 (E_RNA) where: Base-Base interactions energy: -313.622 where: short stacking energy: -145.512 Base-Backbone interact. energy: 0.310 local terms energy: -205.822678 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -41.041 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -389.206104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.206104 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.839 local terms energy: -157.448736 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -17.130 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: 102 Temperature: 1.250000 Total energy: -258.356953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.356953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.356953 (E_RNA) where: Base-Base interactions energy: -103.430 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.583 local terms energy: -154.344148 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -12.354 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: 102 Temperature: 1.300000 Total energy: -232.938721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.938721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.938721 (E_RNA) where: Base-Base interactions energy: -105.782 where: short stacking energy: -73.324 Base-Backbone interact. energy: 0.015 local terms energy: -127.171203 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: 4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -246.700392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.700392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.700392 (E_RNA) where: Base-Base interactions energy: -114.103 where: short stacking energy: -82.730 Base-Backbone interact. energy: 3.088 local terms energy: -135.685339 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -745.470036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.470036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.470036 (E_RNA) where: Base-Base interactions energy: -492.340 where: short stacking energy: -222.386 Base-Backbone interact. energy: -0.339 local terms energy: -252.790840 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -66.289 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -687.851855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.851855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.851855 (E_RNA) where: Base-Base interactions energy: -456.400 where: short stacking energy: -209.095 Base-Backbone interact. energy: -1.014 local terms energy: -230.437338 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -59.386 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -729.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.592091 (E_RNA) where: Base-Base interactions energy: -497.802 where: short stacking energy: -233.170 Base-Backbone interact. energy: -1.373 local terms energy: -230.417216 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -68.367 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: 103 Temperature: 1.050000 Total energy: -641.530481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.530481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.530481 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -191.915 Base-Backbone interact. energy: -2.639 local terms energy: -190.318904 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.954 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: 103 Temperature: 1.100000 Total energy: -616.828601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.828601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828601 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -173.699 Base-Backbone interact. energy: -1.937 local terms energy: -212.490165 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.349 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -522.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.687613 (E_RNA) where: Base-Base interactions energy: -331.571 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.595 local terms energy: -190.522346 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.451 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -437.144068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.144068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.144068 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -113.410 Base-Backbone interact. energy: 0.947 local terms energy: -161.408157 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -276.555148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.555148 (E_RNA) where: Base-Base interactions energy: -137.827 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.417 local terms energy: -138.311321 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: 0.750 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -239.580907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.580907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.580907 (E_RNA) where: Base-Base interactions energy: -97.802 where: short stacking energy: -63.248 Base-Backbone interact. energy: -0.347 local terms energy: -141.431435 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -262.729051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.729051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.729051 (E_RNA) where: Base-Base interactions energy: -132.270 where: short stacking energy: -85.661 Base-Backbone interact. energy: -0.971 local terms energy: -129.487643 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -738.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.865655 (E_RNA) where: Base-Base interactions energy: -506.995 where: short stacking energy: -242.680 Base-Backbone interact. energy: -1.385 local terms energy: -230.485964 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -67.921 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -698.828589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.828589 (E_RNA) where: Base-Base interactions energy: -460.326 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.744 local terms energy: -237.758844 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -61.872 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -723.420963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.420963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.420963 (E_RNA) where: Base-Base interactions energy: -484.079 where: short stacking energy: -223.079 Base-Backbone interact. energy: -1.298 local terms energy: -238.043812 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -62.571 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: 104 Temperature: 1.050000 Total energy: -659.022941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.022941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.022941 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -176.861 Base-Backbone interact. energy: -2.019 local terms energy: -205.825075 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -44.993 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: 104 Temperature: 1.100000 Total energy: -605.067612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067612 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.484 local terms energy: -190.547124 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -39.024 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -477.968994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.968994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968994 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.753 local terms energy: -188.106685 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -33.721 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -421.358352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.358352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.358352 (E_RNA) where: Base-Base interactions energy: -256.222 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.531 local terms energy: -164.605587 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -287.892225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.892225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.892225 (E_RNA) where: Base-Base interactions energy: -152.570 where: short stacking energy: -89.524 Base-Backbone interact. energy: -1.569 local terms energy: -133.753174 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -1.578 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -282.140634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.140634 (E_RNA) where: Base-Base interactions energy: -139.752 where: short stacking energy: -86.617 Base-Backbone interact. energy: 3.318 local terms energy: -145.706786 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -192.800581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.800581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.800581 (E_RNA) where: Base-Base interactions energy: -66.141 where: short stacking energy: -50.685 Base-Backbone interact. energy: 2.369 local terms energy: -129.028784 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -767.535364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.535364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.535364 (E_RNA) where: Base-Base interactions energy: -530.638 where: short stacking energy: -239.501 Base-Backbone interact. energy: 0.157 local terms energy: -237.053742 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -69.623 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -747.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.544502 (E_RNA) where: Base-Base interactions energy: -504.709 where: short stacking energy: -220.068 Base-Backbone interact. energy: -0.551 local terms energy: -242.284897 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -67.480 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: 105 Temperature: 1.000000 Total energy: -692.174725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.174725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.174725 (E_RNA) where: Base-Base interactions energy: -466.188 where: short stacking energy: -220.060 Base-Backbone interact. energy: 0.201 local terms energy: -226.188127 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -61.620 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: 105 Temperature: 1.050000 Total energy: -647.145583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.145583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.145583 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -182.656 Base-Backbone interact. energy: -3.935 local terms energy: -193.204321 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -39.831 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -620.162263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.162263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.162263 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.385 local terms energy: -201.651998 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -50.924 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -488.755798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.755798 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.952 local terms energy: -159.946031 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -29.342 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -384.958699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.958699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958699 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.632 local terms energy: -145.928761 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -324.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.083126 (E_RNA) where: Base-Base interactions energy: -156.068 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.502 local terms energy: -167.513098 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -238.100883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.100883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.100883 (E_RNA) where: Base-Base interactions energy: -124.386 where: short stacking energy: -70.944 Base-Backbone interact. energy: -0.933 local terms energy: -112.781508 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -197.518662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.518662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.518662 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -57.604 Base-Backbone interact. energy: 0.545 local terms energy: -132.122386 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -761.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.201175 (E_RNA) where: Base-Base interactions energy: -518.463 where: short stacking energy: -226.210 Base-Backbone interact. energy: -2.672 local terms energy: -240.065964 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -67.042 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -733.311451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.311451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.311451 (E_RNA) where: Base-Base interactions energy: -496.784 where: short stacking energy: -222.115 Base-Backbone interact. energy: -0.288 local terms energy: -236.240046 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -66.406 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: 106 Temperature: 1.000000 Total energy: -680.558340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.558340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.558340 (E_RNA) where: Base-Base interactions energy: -456.862 where: short stacking energy: -215.688 Base-Backbone interact. energy: -2.186 local terms energy: -221.511120 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -64.547 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: 106 Temperature: 1.050000 Total energy: -627.501525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.501525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.501525 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -167.003 Base-Backbone interact. energy: -2.779 local terms energy: -198.387228 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -45.408 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -623.415612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.415612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.415612 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -185.313 Base-Backbone interact. energy: -0.803 local terms energy: -210.115950 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -46.945 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -493.275285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275285 (E_RNA) where: Base-Base interactions energy: -303.814 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.409 local terms energy: -189.052505 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.225 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: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -394.163349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.163349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.163349 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -108.812 Base-Backbone interact. energy: -1.727 local terms energy: -150.055032 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -312.223973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.223973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223973 (E_RNA) where: Base-Base interactions energy: -154.082 where: short stacking energy: -97.325 Base-Backbone interact. energy: 1.960 local terms energy: -160.102376 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -15.697 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -203.647119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.647119 (E_RNA) where: Base-Base interactions energy: -88.264 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.498 local terms energy: -114.885101 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: 6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -208.947558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.947558 (E_RNA) where: Base-Base interactions energy: -75.372 where: short stacking energy: -58.351 Base-Backbone interact. energy: 1.308 local terms energy: -134.882980 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 2.610 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -772.236448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.236448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.236448 (E_RNA) where: Base-Base interactions energy: -533.260 where: short stacking energy: -220.979 Base-Backbone interact. energy: -2.272 local terms energy: -236.704707 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -726.966050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.966050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.966050 (E_RNA) where: Base-Base interactions energy: -491.946 where: short stacking energy: -224.210 Base-Backbone interact. energy: -1.642 local terms energy: -233.378220 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -676.952411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.952411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.952411 (E_RNA) where: Base-Base interactions energy: -455.195 where: short stacking energy: -203.067 Base-Backbone interact. energy: -1.108 local terms energy: -220.649103 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -62.553 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: 107 Temperature: 1.050000 Total energy: -640.268308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.268308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.268308 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -182.095 Base-Backbone interact. energy: -0.318 local terms energy: -215.171054 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -50.402 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: 107 Temperature: 1.100000 Total energy: -609.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.483929 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -189.483 Base-Backbone interact. energy: -2.431 local terms energy: -183.090780 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.830 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -511.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292884 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -160.957 Base-Backbone interact. energy: -1.014 local terms energy: -178.462532 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -38.372 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: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -406.801096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.801096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.801096 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -128.245 Base-Backbone interact. energy: -1.474 local terms energy: -151.889555 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -19.968 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: 107 Temperature: 1.250000 Total energy: -233.156979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.156979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.156979 (E_RNA) where: Base-Base interactions energy: -98.436 where: short stacking energy: -83.748 Base-Backbone interact. energy: -1.008 local terms energy: -133.712369 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -6.472 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: 107 Temperature: 1.300000 Total energy: -286.763787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.763787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.763787 (E_RNA) where: Base-Base interactions energy: -141.170 where: short stacking energy: -76.682 Base-Backbone interact. energy: -0.146 local terms energy: -145.446882 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -197.782640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.782640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.782640 (E_RNA) where: Base-Base interactions energy: -76.520 where: short stacking energy: -53.321 Base-Backbone interact. energy: 0.564 local terms energy: -121.826523 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: 4.181 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -767.712699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.712699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.712699 (E_RNA) where: Base-Base interactions energy: -531.839 where: short stacking energy: -241.476 Base-Backbone interact. energy: -0.282 local terms energy: -235.591562 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -71.358 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -724.707215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.707215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.707215 (E_RNA) where: Base-Base interactions energy: -497.313 where: short stacking energy: -233.186 Base-Backbone interact. energy: -1.310 local terms energy: -226.084790 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -62.174 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: 108 Temperature: 1.000000 Total energy: -668.741153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.741153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.741153 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -207.938 Base-Backbone interact. energy: -1.058 local terms energy: -221.649556 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -62.535 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: 108 Temperature: 1.050000 Total energy: -646.872943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.872943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.872943 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.816 local terms energy: -216.632300 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -44.382 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: 108 Temperature: 1.100000 Total energy: -589.203192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203192 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.701 local terms energy: -186.966667 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -32.938 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -481.925712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.925712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.925712 (E_RNA) where: Base-Base interactions energy: -304.010 where: short stacking energy: -144.776 Base-Backbone interact. energy: -1.197 local terms energy: -176.718441 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -28.961 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -428.083583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.083583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.083583 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.469 local terms energy: -163.170379 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -16.261 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: 108 Temperature: 1.250000 Total energy: -223.257140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.257140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.257140 (E_RNA) where: Base-Base interactions energy: -89.476 where: short stacking energy: -83.630 Base-Backbone interact. energy: 0.341 local terms energy: -134.122862 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -6.438 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: 108 Temperature: 1.300000 Total energy: -318.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.399574 (E_RNA) where: Base-Base interactions energy: -168.293 where: short stacking energy: -92.199 Base-Backbone interact. energy: 0.749 local terms energy: -150.856345 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -252.213617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.213617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.213617 (E_RNA) where: Base-Base interactions energy: -121.168 where: short stacking energy: -90.014 Base-Backbone interact. energy: 1.390 local terms energy: -132.435852 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -1.689 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -789.540552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.540552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.540552 (E_RNA) where: Base-Base interactions energy: -536.811 where: short stacking energy: -233.947 Base-Backbone interact. energy: -0.174 local terms energy: -252.555223 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -70.202 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -747.409581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.409581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.409581 (E_RNA) where: Base-Base interactions energy: -508.088 where: short stacking energy: -236.335 Base-Backbone interact. energy: -2.545 local terms energy: -236.776269 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -64.882 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: 109 Temperature: 1.000000 Total energy: -694.536571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.536571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.536571 (E_RNA) where: Base-Base interactions energy: -459.464 where: short stacking energy: -210.115 Base-Backbone interact. energy: -1.208 local terms energy: -233.864301 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -65.108 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: 109 Temperature: 1.050000 Total energy: -638.124434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.124434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.124434 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.828 local terms energy: -212.862703 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -48.707 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -635.928503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.928503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.928503 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -182.613 Base-Backbone interact. energy: -0.611 local terms energy: -202.680492 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -46.071 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -475.873243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873243 (E_RNA) where: Base-Base interactions energy: -291.771 where: short stacking energy: -147.258 Base-Backbone interact. energy: -1.388 local terms energy: -182.714298 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.841 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -430.410773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.410773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.410773 (E_RNA) where: Base-Base interactions energy: -268.138 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.522 local terms energy: -161.750898 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -306.614197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.614197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.614197 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -85.899 Base-Backbone interact. energy: 0.685 local terms energy: -142.442869 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -9.905 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -218.928944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.928944 (E_RNA) where: Base-Base interactions energy: -67.018 where: short stacking energy: -64.986 Base-Backbone interact. energy: 0.082 local terms energy: -151.993236 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -253.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.315938 (E_RNA) where: Base-Base interactions energy: -131.246 where: short stacking energy: -87.579 Base-Backbone interact. energy: 1.171 local terms energy: -123.240283 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -0.795 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -771.086256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.086256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.086256 (E_RNA) where: Base-Base interactions energy: -524.448 where: short stacking energy: -239.134 Base-Backbone interact. energy: -2.421 local terms energy: -244.217584 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -67.401 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -728.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.407358 (E_RNA) where: Base-Base interactions energy: -484.555 where: short stacking energy: -217.968 Base-Backbone interact. energy: -1.018 local terms energy: -242.834415 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -61.439 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: 110 Temperature: 1.000000 Total energy: -680.478596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.478596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.478596 (E_RNA) where: Base-Base interactions energy: -452.020 where: short stacking energy: -206.304 Base-Backbone interact. energy: -0.297 local terms energy: -228.161090 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -64.607 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: 110 Temperature: 1.050000 Total energy: -621.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.796696 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -176.503 Base-Backbone interact. energy: -1.744 local terms energy: -181.157283 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -33.517 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -627.347241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.347241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.347241 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.163 local terms energy: -201.820517 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -42.563 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -494.110076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.110076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.110076 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.832 local terms energy: -199.320256 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -33.340 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -426.740877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.740877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.740877 (E_RNA) where: Base-Base interactions energy: -251.694 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.637 local terms energy: -174.409548 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -318.960106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.960106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960106 (E_RNA) where: Base-Base interactions energy: -161.053 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.770 local terms energy: -157.137628 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -249.860596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.860596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.860596 (E_RNA) where: Base-Base interactions energy: -125.282 where: short stacking energy: -66.580 Base-Backbone interact. energy: 0.232 local terms energy: -124.810931 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -194.023412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.023412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.023412 (E_RNA) where: Base-Base interactions energy: -62.715 where: short stacking energy: -56.819 Base-Backbone interact. energy: 1.088 local terms energy: -132.396827 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -768.731960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.731960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.731960 (E_RNA) where: Base-Base interactions energy: -525.862 where: short stacking energy: -226.758 Base-Backbone interact. energy: -1.651 local terms energy: -241.219056 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -709.314710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.314710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.314710 (E_RNA) where: Base-Base interactions energy: -480.119 where: short stacking energy: -217.477 Base-Backbone interact. energy: 2.090 local terms energy: -231.285540 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -60.668 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: 111 Temperature: 1.000000 Total energy: -671.669715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.669715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.669715 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -200.550 Base-Backbone interact. energy: -3.422 local terms energy: -227.679195 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -646.444879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.444879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.444879 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -185.445 Base-Backbone interact. energy: 0.094 local terms energy: -209.151111 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.127 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: 111 Temperature: 1.100000 Total energy: -609.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.425041 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -150.443 Base-Backbone interact. energy: -1.260 local terms energy: -193.874930 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -31.866 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: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -497.646930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.646930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646930 (E_RNA) where: Base-Base interactions energy: -305.212 where: short stacking energy: -125.983 Base-Backbone interact. energy: -3.032 local terms energy: -189.403323 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -18.558 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -395.121336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.121336 (E_RNA) where: Base-Base interactions energy: -223.494 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.072 local terms energy: -171.555425 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -319.180886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.180886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.180886 (E_RNA) where: Base-Base interactions energy: -152.561 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.543 local terms energy: -166.076135 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -10.373 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: 111 Temperature: 1.300000 Total energy: -211.228148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.228148 (E_RNA) where: Base-Base interactions energy: -77.882 where: short stacking energy: -77.259 Base-Backbone interact. energy: -1.164 local terms energy: -132.181443 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -200.023473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.023473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.023473 (E_RNA) where: Base-Base interactions energy: -85.000 where: short stacking energy: -82.236 Base-Backbone interact. energy: 0.402 local terms energy: -115.425493 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -0.865 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -772.499579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.499579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.499579 (E_RNA) where: Base-Base interactions energy: -530.787 where: short stacking energy: -216.227 Base-Backbone interact. energy: -0.210 local terms energy: -241.502286 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -62.955 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -708.560641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.560641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.560641 (E_RNA) where: Base-Base interactions energy: -492.718 where: short stacking energy: -219.010 Base-Backbone interact. energy: 0.641 local terms energy: -216.483417 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -54.779 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: 112 Temperature: 1.000000 Total energy: -668.046570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.046570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.046570 (E_RNA) where: Base-Base interactions energy: -452.157 where: short stacking energy: -211.292 Base-Backbone interact. energy: 0.035 local terms energy: -215.924383 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -56.007 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: 112 Temperature: 1.050000 Total energy: -619.199137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.199137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.199137 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.834 local terms energy: -216.702564 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -54.181 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: 112 Temperature: 1.100000 Total energy: -580.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467793 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -152.201 Base-Backbone interact. energy: -1.337 local terms energy: -180.209991 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -33.193 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -479.021629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021629 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.637 local terms energy: -170.286930 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -30.299 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -396.380813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380813 (E_RNA) where: Base-Base interactions energy: -230.778 where: short stacking energy: -107.198 Base-Backbone interact. energy: 0.259 local terms energy: -165.861115 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -334.593657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.593657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.593657 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -104.614 Base-Backbone interact. energy: 0.081 local terms energy: -156.416315 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -18.548 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: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -216.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.336049 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -70.648 Base-Backbone interact. energy: -1.382 local terms energy: -139.746330 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -188.831481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.831481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.831481 (E_RNA) where: Base-Base interactions energy: -57.975 where: short stacking energy: -56.007 Base-Backbone interact. energy: -0.363 local terms energy: -130.493450 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: 1.198 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -779.153423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.153423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.153423 (E_RNA) where: Base-Base interactions energy: -528.826 where: short stacking energy: -233.894 Base-Backbone interact. energy: -2.991 local terms energy: -247.336857 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -67.939 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -681.721796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.721796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.721796 (E_RNA) where: Base-Base interactions energy: -453.003 where: short stacking energy: -213.714 Base-Backbone interact. energy: -0.545 local terms energy: -228.173546 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -61.350 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: 113 Temperature: 1.000000 Total energy: -701.584643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.584643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.584643 (E_RNA) where: Base-Base interactions energy: -475.788 where: short stacking energy: -211.852 Base-Backbone interact. energy: -2.073 local terms energy: -223.724478 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -60.017 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: 113 Temperature: 1.050000 Total energy: -651.570715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.570715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.570715 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -191.735 Base-Backbone interact. energy: -1.960 local terms energy: -216.253237 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -53.303 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: 113 Temperature: 1.100000 Total energy: -576.533990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.533990 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.387 local terms energy: -189.829391 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -43.177 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -577.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728076 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -169.603 Base-Backbone interact. energy: -1.109 local terms energy: -192.277157 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -43.555 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -449.966241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.966241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.966241 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.129 local terms energy: -170.948721 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -311.291513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.291513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.291513 (E_RNA) where: Base-Base interactions energy: -179.720 where: short stacking energy: -108.576 Base-Backbone interact. energy: 1.877 local terms energy: -133.448265 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -9.141 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -232.345502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.345502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.345502 (E_RNA) where: Base-Base interactions energy: -87.602 where: short stacking energy: -51.751 Base-Backbone interact. energy: 1.048 local terms energy: -145.791075 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: 10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -204.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.612783 (E_RNA) where: Base-Base interactions energy: -87.774 where: short stacking energy: -61.393 Base-Backbone interact. energy: 2.006 local terms energy: -118.844833 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -4.147 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -778.052140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.052140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.052140 (E_RNA) where: Base-Base interactions energy: -533.662 where: short stacking energy: -238.194 Base-Backbone interact. energy: -2.705 local terms energy: -241.685646 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -69.625 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -678.537998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.537998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.537998 (E_RNA) where: Base-Base interactions energy: -445.647 where: short stacking energy: -208.157 Base-Backbone interact. energy: -0.116 local terms energy: -232.774581 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -59.672 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: 114 Temperature: 1.000000 Total energy: -706.538200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.538200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.538200 (E_RNA) where: Base-Base interactions energy: -474.315 where: short stacking energy: -206.979 Base-Backbone interact. energy: -1.933 local terms energy: -230.290763 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -63.081 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: 114 Temperature: 1.050000 Total energy: -641.728524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.728524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.728524 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -191.597 Base-Backbone interact. energy: -1.114 local terms energy: -212.846085 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -56.172 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: 114 Temperature: 1.100000 Total energy: -567.467697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467697 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -158.991 Base-Backbone interact. energy: 2.437 local terms energy: -170.306098 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -34.511 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -575.157865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157865 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -161.783 Base-Backbone interact. energy: -1.052 local terms energy: -176.075057 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -367.692272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.692272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.692272 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -104.154 Base-Backbone interact. energy: 0.338 local terms energy: -169.201712 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -21.387 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -428.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.276695 (E_RNA) where: Base-Base interactions energy: -269.542 where: short stacking energy: -132.102 Base-Backbone interact. energy: -0.180 local terms energy: -158.554697 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -30.101 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -220.847303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.847303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847303 (E_RNA) where: Base-Base interactions energy: -73.227 where: short stacking energy: -50.294 Base-Backbone interact. energy: -1.711 local terms energy: -145.909557 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -226.680006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.680006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.680006 (E_RNA) where: Base-Base interactions energy: -98.045 where: short stacking energy: -78.184 Base-Backbone interact. energy: 0.799 local terms energy: -129.433377 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -0.975 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -764.799894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.799894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.799894 (E_RNA) where: Base-Base interactions energy: -524.172 where: short stacking energy: -234.025 Base-Backbone interact. energy: -0.832 local terms energy: -239.795929 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -67.251 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -712.769231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.769231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.769231 (E_RNA) where: Base-Base interactions energy: -491.632 where: short stacking energy: -224.194 Base-Backbone interact. energy: -0.641 local terms energy: -220.495781 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -62.465 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: 115 Temperature: 1.000000 Total energy: -683.393871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.393871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.393871 (E_RNA) where: Base-Base interactions energy: -456.409 where: short stacking energy: -202.336 Base-Backbone interact. energy: 0.076 local terms energy: -227.060747 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -56.455 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: 115 Temperature: 1.050000 Total energy: -649.307942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.307942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.307942 (E_RNA) where: Base-Base interactions energy: -447.625 where: short stacking energy: -198.451 Base-Backbone interact. energy: -0.574 local terms energy: -201.108557 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -48.319 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: 115 Temperature: 1.100000 Total energy: -599.693665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693665 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -159.374 Base-Backbone interact. energy: -1.096 local terms energy: -208.389529 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -42.695 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -528.611568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611568 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.862 local terms energy: -185.068894 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -341.297737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.297737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.297737 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -128.817 Base-Backbone interact. energy: -1.314 local terms energy: -160.455475 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -29.133 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -463.676006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.676006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.676006 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -138.451 Base-Backbone interact. energy: -1.844 local terms energy: -165.899802 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.359 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -255.246201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.246201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.246201 (E_RNA) where: Base-Base interactions energy: -131.203 where: short stacking energy: -75.506 Base-Backbone interact. energy: 3.646 local terms energy: -127.689426 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -213.856797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.856797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.856797 (E_RNA) where: Base-Base interactions energy: -81.742 where: short stacking energy: -54.578 Base-Backbone interact. energy: -1.207 local terms energy: -130.907929 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: 7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -737.465621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.465621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.465621 (E_RNA) where: Base-Base interactions energy: -502.920 where: short stacking energy: -223.998 Base-Backbone interact. energy: 0.450 local terms energy: -234.995372 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -64.911 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -753.315116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.315116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.315116 (E_RNA) where: Base-Base interactions energy: -505.249 where: short stacking energy: -234.568 Base-Backbone interact. energy: -0.599 local terms energy: -247.467834 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -68.068 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: 116 Temperature: 1.000000 Total energy: -681.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.202787 (E_RNA) where: Base-Base interactions energy: -452.558 where: short stacking energy: -216.169 Base-Backbone interact. energy: 0.400 local terms energy: -229.044832 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -55.229 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: 116 Temperature: 1.050000 Total energy: -631.949793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.949793 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -184.298 Base-Backbone interact. energy: -1.168 local terms energy: -218.923984 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -51.862 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: 116 Temperature: 1.100000 Total energy: -603.716627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716627 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -175.715 Base-Backbone interact. energy: -2.122 local terms energy: -198.582026 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -41.539 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -520.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514427 (E_RNA) where: Base-Base interactions energy: -340.434 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.697 local terms energy: -179.382616 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -30.842 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -515.042101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042101 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -146.222 Base-Backbone interact. energy: -1.553 local terms energy: -181.511524 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -352.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.538843 (E_RNA) where: Base-Base interactions energy: -180.726 where: short stacking energy: -94.373 Base-Backbone interact. energy: -1.505 local terms energy: -170.307848 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -15.896 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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -265.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.796203 (E_RNA) where: Base-Base interactions energy: -141.326 where: short stacking energy: -92.151 Base-Backbone interact. energy: 5.542 local terms energy: -130.012385 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -228.988749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.988749 (E_RNA) where: Base-Base interactions energy: -97.187 where: short stacking energy: -74.405 Base-Backbone interact. energy: -0.416 local terms energy: -131.385920 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -733.417894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.417894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.417894 (E_RNA) where: Base-Base interactions energy: -495.521 where: short stacking energy: -218.266 Base-Backbone interact. energy: -4.306 local terms energy: -233.590156 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -61.313 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -727.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.687014 (E_RNA) where: Base-Base interactions energy: -498.025 where: short stacking energy: -210.290 Base-Backbone interact. energy: -0.032 local terms energy: -229.629881 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -51.462 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: 117 Temperature: 1.000000 Total energy: -663.983947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.983947 (E_RNA) where: Base-Base interactions energy: -455.139 where: short stacking energy: -199.007 Base-Backbone interact. energy: 0.291 local terms energy: -209.135186 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.718 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: 117 Temperature: 1.050000 Total energy: -637.983302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.983302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.983302 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.866 local terms energy: -211.031488 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.878 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -597.270842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270842 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -162.605 Base-Backbone interact. energy: -1.064 local terms energy: -180.389313 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -40.625 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -500.243715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.243715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.243715 (E_RNA) where: Base-Base interactions energy: -311.611 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.712 local terms energy: -187.921622 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -34.774 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -502.848659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848659 (E_RNA) where: Base-Base interactions energy: -305.996 where: short stacking energy: -130.800 Base-Backbone interact. energy: 0.378 local terms energy: -197.230917 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -326.479410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.479410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.479410 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -88.973 Base-Backbone interact. energy: 0.171 local terms energy: -154.687433 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -10.864 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -262.941501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.941501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.941501 (E_RNA) where: Base-Base interactions energy: -138.322 where: short stacking energy: -79.716 Base-Backbone interact. energy: 0.299 local terms energy: -124.919277 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -219.049209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.049209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.049209 (E_RNA) where: Base-Base interactions energy: -85.522 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.454 local terms energy: -133.073104 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -4.252 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -777.260958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.260958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.260958 (E_RNA) where: Base-Base interactions energy: -534.503 where: short stacking energy: -237.059 Base-Backbone interact. energy: -1.446 local terms energy: -241.312211 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -65.683 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -726.890498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.890498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.890498 (E_RNA) where: Base-Base interactions energy: -485.183 where: short stacking energy: -215.275 Base-Backbone interact. energy: -0.761 local terms energy: -240.946784 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -66.802 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: 118 Temperature: 1.000000 Total energy: -669.076171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.076171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.076171 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -208.642 Base-Backbone interact. energy: 0.534 local terms energy: -231.526569 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -58.042 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: 118 Temperature: 1.050000 Total energy: -650.419728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.419728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.419728 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -171.740 Base-Backbone interact. energy: -1.504 local terms energy: -206.735218 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -39.715 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -597.751637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751637 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -168.180 Base-Backbone interact. energy: 0.456 local terms energy: -196.261750 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -41.186 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -512.522353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522353 (E_RNA) where: Base-Base interactions energy: -336.332 where: short stacking energy: -155.072 Base-Backbone interact. energy: -1.010 local terms energy: -175.179504 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -522.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322906 (E_RNA) where: Base-Base interactions energy: -336.748 where: short stacking energy: -143.253 Base-Backbone interact. energy: 0.538 local terms energy: -186.113180 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -317.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904436 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -79.095 Base-Backbone interact. energy: -1.198 local terms energy: -158.559998 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -10.731 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: 118 Temperature: 1.300000 Total energy: -220.623723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.623723 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.156 local terms energy: -128.485294 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -226.360137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.360137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.360137 (E_RNA) where: Base-Base interactions energy: -81.468 where: short stacking energy: -53.941 Base-Backbone interact. energy: -1.835 local terms energy: -143.057703 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: 5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -767.576231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.576231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.576231 (E_RNA) where: Base-Base interactions energy: -531.691 where: short stacking energy: -235.487 Base-Backbone interact. energy: -3.078 local terms energy: -232.807463 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -66.577 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -726.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.126274 (E_RNA) where: Base-Base interactions energy: -478.495 where: short stacking energy: -217.074 Base-Backbone interact. energy: -0.795 local terms energy: -246.836429 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -68.389 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: 119 Temperature: 1.000000 Total energy: -641.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.762990 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -199.744 Base-Backbone interact. energy: 0.182 local terms energy: -223.231731 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -52.653 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: 119 Temperature: 1.050000 Total energy: -620.739860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.739860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.739860 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.358 local terms energy: -210.233741 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -47.596 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: 119 Temperature: 1.100000 Total energy: -616.037413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.037413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.037413 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -181.906 Base-Backbone interact. energy: -0.571 local terms energy: -200.770134 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -519.111948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111948 (E_RNA) where: Base-Base interactions energy: -327.975 where: short stacking energy: -149.046 Base-Backbone interact. energy: -1.131 local terms energy: -190.006131 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -33.199 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -419.939668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.939668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.939668 (E_RNA) where: Base-Base interactions energy: -262.307 where: short stacking energy: -112.931 Base-Backbone interact. energy: 0.115 local terms energy: -157.747830 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -313.238624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.238624 (E_RNA) where: Base-Base interactions energy: -166.873 where: short stacking energy: -87.543 Base-Backbone interact. energy: 4.370 local terms energy: -150.736036 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -6.643 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: 119 Temperature: 1.300000 Total energy: -213.681004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.681004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.681004 (E_RNA) where: Base-Base interactions energy: -82.742 where: short stacking energy: -71.582 Base-Backbone interact. energy: 1.220 local terms energy: -132.159374 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: 2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -208.534404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.534404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.534404 (E_RNA) where: Base-Base interactions energy: -80.070 where: short stacking energy: -73.088 Base-Backbone interact. energy: -1.270 local terms energy: -127.194391 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -0.567 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -769.266634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.266634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.266634 (E_RNA) where: Base-Base interactions energy: -534.972 where: short stacking energy: -226.634 Base-Backbone interact. energy: -1.398 local terms energy: -232.896206 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -60.130 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -712.173055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.173055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.173055 (E_RNA) where: Base-Base interactions energy: -478.580 where: short stacking energy: -213.426 Base-Backbone interact. energy: -0.979 local terms energy: -232.614790 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -62.806 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: 120 Temperature: 1.000000 Total energy: -659.951510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.951510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.951510 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -188.932 Base-Backbone interact. energy: -0.916 local terms energy: -211.030791 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -54.153 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: 120 Temperature: 1.050000 Total energy: -611.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558224 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.546 local terms energy: -195.476826 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -46.058 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -553.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444404 (E_RNA) where: Base-Base interactions energy: -357.702 where: short stacking energy: -148.117 Base-Backbone interact. energy: 3.797 local terms energy: -199.539984 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -33.791 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -577.420307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420307 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -174.721 Base-Backbone interact. energy: -1.018 local terms energy: -198.056632 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -42.434 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -486.498137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498137 (E_RNA) where: Base-Base interactions energy: -319.685 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.345 local terms energy: -166.468354 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -34.464 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -335.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.105198 (E_RNA) where: Base-Base interactions energy: -178.622 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.450 local terms energy: -156.033288 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -15.221 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: 120 Temperature: 1.300000 Total energy: -221.789482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.789482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.789482 (E_RNA) where: Base-Base interactions energy: -85.922 where: short stacking energy: -76.129 Base-Backbone interact. energy: 0.165 local terms energy: -136.033207 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -211.602393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.602393 (E_RNA) where: Base-Base interactions energy: -69.154 where: short stacking energy: -63.809 Base-Backbone interact. energy: 0.559 local terms energy: -143.007567 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -4.399 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -762.194749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.194749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.194749 (E_RNA) where: Base-Base interactions energy: -513.157 where: short stacking energy: -239.926 Base-Backbone interact. energy: -1.659 local terms energy: -247.378839 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -65.057 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -721.919087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.919087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.919087 (E_RNA) where: Base-Base interactions energy: -491.201 where: short stacking energy: -238.091 Base-Backbone interact. energy: -0.881 local terms energy: -229.836538 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -70.961 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: 121 Temperature: 1.000000 Total energy: -658.581619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.581619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.581619 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -194.647 Base-Backbone interact. energy: -1.420 local terms energy: -223.508485 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -57.584 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: 121 Temperature: 1.050000 Total energy: -641.595852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.595852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.595852 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.529 local terms energy: -208.272141 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -50.015 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -554.811923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811923 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.824 local terms energy: -180.571814 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -33.539 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -572.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165914 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -160.344 Base-Backbone interact. energy: -1.053 local terms energy: -174.310525 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -34.892 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -464.092551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.092551 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -145.579 Base-Backbone interact. energy: -1.626 local terms energy: -146.875866 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -312.723073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.723073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723073 (E_RNA) where: Base-Base interactions energy: -156.880 where: short stacking energy: -104.188 Base-Backbone interact. energy: 3.287 local terms energy: -159.129239 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -19.743 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: 121 Temperature: 1.300000 Total energy: -219.844401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.844401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.844401 (E_RNA) where: Base-Base interactions energy: -88.438 where: short stacking energy: -56.554 Base-Backbone interact. energy: 2.895 local terms energy: -134.301184 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: 3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -198.844808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.844808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.844808 (E_RNA) where: Base-Base interactions energy: -83.657 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.529 local terms energy: -114.658753 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: 8.769 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -771.796546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.796546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.796546 (E_RNA) where: Base-Base interactions energy: -529.236 where: short stacking energy: -237.575 Base-Backbone interact. energy: -4.013 local terms energy: -238.547490 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -64.321 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -720.852097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.852097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.852097 (E_RNA) where: Base-Base interactions energy: -485.144 where: short stacking energy: -220.773 Base-Backbone interact. energy: -1.488 local terms energy: -234.219551 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -65.630 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -650.130805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.130805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.130805 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -181.931 Base-Backbone interact. energy: -1.435 local terms energy: -199.984894 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -651.953706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.953706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953706 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -199.407 Base-Backbone interact. energy: 0.018 local terms energy: -222.930679 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -60.607 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: 122 Temperature: 1.100000 Total energy: -606.955923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955923 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -167.009 Base-Backbone interact. energy: -2.228 local terms energy: -197.598074 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -42.645 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -513.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371338 (E_RNA) where: Base-Base interactions energy: -337.492 where: short stacking energy: -147.758 Base-Backbone interact. energy: 1.200 local terms energy: -177.079140 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -36.581 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: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -437.783038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.783038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.783038 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -104.578 Base-Backbone interact. energy: 0.955 local terms energy: -150.760345 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -351.057669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.057669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.057669 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -91.454 Base-Backbone interact. energy: -1.291 local terms energy: -170.374174 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -22.132 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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -221.040072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.040072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.040072 (E_RNA) where: Base-Base interactions energy: -75.102 where: short stacking energy: -57.721 Base-Backbone interact. energy: -0.521 local terms energy: -145.417120 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -192.406151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.406151 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -46.279 Base-Backbone interact. energy: -0.661 local terms energy: -123.919483 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: 15.478 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -756.299728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.299728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.299728 (E_RNA) where: Base-Base interactions energy: -507.402 where: short stacking energy: -225.862 Base-Backbone interact. energy: -1.770 local terms energy: -247.128075 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -734.233980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.233980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.233980 (E_RNA) where: Base-Base interactions energy: -499.448 where: short stacking energy: -225.961 Base-Backbone interact. energy: -1.902 local terms energy: -232.884337 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -58.269 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -654.382799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.382799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.382799 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -191.349 Base-Backbone interact. energy: 1.043 local terms energy: -220.092365 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -644.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.530158 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -186.958 Base-Backbone interact. energy: 0.492 local terms energy: -214.019728 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.436 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: 123 Temperature: 1.100000 Total energy: -590.868968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868968 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -164.943 Base-Backbone interact. energy: -2.017 local terms energy: -183.331799 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -35.118 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -523.153978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153978 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.752 local terms energy: -164.197147 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -483.762661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.762661 (E_RNA) where: Base-Base interactions energy: -306.266 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.750 local terms energy: -176.746504 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -344.993709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.993709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.993709 (E_RNA) where: Base-Base interactions energy: -189.642 where: short stacking energy: -97.891 Base-Backbone interact. energy: 0.388 local terms energy: -155.739185 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -16.668 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -221.228706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.228706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.228706 (E_RNA) where: Base-Base interactions energy: -90.247 where: short stacking energy: -72.802 Base-Backbone interact. energy: -1.823 local terms energy: -129.159035 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -213.074169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.074169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.074169 (E_RNA) where: Base-Base interactions energy: -75.778 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.374 local terms energy: -136.922451 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -7.016 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -772.729923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.729923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.729923 (E_RNA) where: Base-Base interactions energy: -521.894 where: short stacking energy: -220.192 Base-Backbone interact. energy: -1.297 local terms energy: -249.538980 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -66.210 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -714.824314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.824314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.824314 (E_RNA) where: Base-Base interactions energy: -486.339 where: short stacking energy: -203.699 Base-Backbone interact. energy: -1.903 local terms energy: -226.582689 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -58.163 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -672.130993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.130993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.130993 (E_RNA) where: Base-Base interactions energy: -463.365 where: short stacking energy: -184.670 Base-Backbone interact. energy: -1.140 local terms energy: -207.626030 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -657.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.266104 (E_RNA) where: Base-Base interactions energy: -452.300 where: short stacking energy: -208.575 Base-Backbone interact. energy: -1.589 local terms energy: -203.377249 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -52.159 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: 124 Temperature: 1.100000 Total energy: -613.504539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.504539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.504539 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -162.801 Base-Backbone interact. energy: -1.012 local terms energy: -193.824036 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -37.210 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -502.502000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.502000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.502000 (E_RNA) where: Base-Base interactions energy: -322.276 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.932 local terms energy: -179.293767 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -476.725677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.725677 (E_RNA) where: Base-Base interactions energy: -298.671 where: short stacking energy: -143.304 Base-Backbone interact. energy: 2.090 local terms energy: -180.145218 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.028 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -373.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.729090 (E_RNA) where: Base-Base interactions energy: -205.132 where: short stacking energy: -118.056 Base-Backbone interact. energy: -1.230 local terms energy: -167.367250 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -13.546 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -209.127403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.127403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.127403 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -63.592 Base-Backbone interact. energy: 1.821 local terms energy: -146.803989 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -196.163070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.163070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.163070 (E_RNA) where: Base-Base interactions energy: -87.294 where: short stacking energy: -62.407 Base-Backbone interact. energy: 0.686 local terms energy: -109.555909 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: 1.720 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -762.850431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.850431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.850431 (E_RNA) where: Base-Base interactions energy: -527.071 where: short stacking energy: -224.170 Base-Backbone interact. energy: -1.260 local terms energy: -234.519362 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -70.272 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -708.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.721754 (E_RNA) where: Base-Base interactions energy: -468.219 where: short stacking energy: -206.398 Base-Backbone interact. energy: -3.307 local terms energy: -237.196406 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -60.671 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -667.278673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.278673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.278673 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -195.858 Base-Backbone interact. energy: 0.452 local terms energy: -223.015607 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -643.048573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.048573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.048573 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -190.579 Base-Backbone interact. energy: 0.320 local terms energy: -203.048057 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -54.603 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: 125 Temperature: 1.100000 Total energy: -618.350052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.350052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.350052 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -165.713 Base-Backbone interact. energy: -1.696 local terms energy: -193.143880 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -42.467 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -474.453155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.453155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.453155 (E_RNA) where: Base-Base interactions energy: -293.118 where: short stacking energy: -134.446 Base-Backbone interact. energy: 0.705 local terms energy: -182.040506 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -36.835 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -456.005003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.005003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.005003 (E_RNA) where: Base-Base interactions energy: -276.738 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.620 local terms energy: -178.646834 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -348.406387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.406387 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -98.018 Base-Backbone interact. energy: -3.881 local terms energy: -151.202249 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -8.017 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -234.160411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.160411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.160411 (E_RNA) where: Base-Base interactions energy: -79.285 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.843 local terms energy: -154.032465 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -192.012377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012377 (E_RNA) where: Base-Base interactions energy: -74.377 where: short stacking energy: -58.715 Base-Backbone interact. energy: -0.697 local terms energy: -116.938079 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -739.161674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.161674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.161674 (E_RNA) where: Base-Base interactions energy: -507.332 where: short stacking energy: -227.335 Base-Backbone interact. energy: -3.383 local terms energy: -228.446361 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -58.846 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -747.281866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.281866 (E_RNA) where: Base-Base interactions energy: -511.923 where: short stacking energy: -214.853 Base-Backbone interact. energy: -3.069 local terms energy: -232.290452 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -65.397 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: 126 Temperature: 1.000000 Total energy: -669.592589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.592589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.592589 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -214.619 Base-Backbone interact. energy: -1.924 local terms energy: -216.682014 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -52.890 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: 126 Temperature: 1.050000 Total energy: -646.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.296141 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -191.342 Base-Backbone interact. energy: -0.981 local terms energy: -216.986408 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -601.926046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926046 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -162.715 Base-Backbone interact. energy: -2.426 local terms energy: -185.566740 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -40.059 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -513.169061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.169061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.169061 (E_RNA) where: Base-Base interactions energy: -333.766 where: short stacking energy: -159.101 Base-Backbone interact. energy: 0.567 local terms energy: -179.969483 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -43.661 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -464.184448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.184448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.184448 (E_RNA) where: Base-Base interactions energy: -289.960 where: short stacking energy: -126.595 Base-Backbone interact. energy: 0.133 local terms energy: -174.356689 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -321.508851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.508851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.508851 (E_RNA) where: Base-Base interactions energy: -178.958 where: short stacking energy: -87.233 Base-Backbone interact. energy: 0.147 local terms energy: -142.697437 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -1.778 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: 126 Temperature: 1.300000 Total energy: -266.022008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.022008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.022008 (E_RNA) where: Base-Base interactions energy: -126.030 where: short stacking energy: -77.796 Base-Backbone interact. energy: 2.958 local terms energy: -142.949687 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -208.189852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.189852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.189852 (E_RNA) where: Base-Base interactions energy: -88.666 where: short stacking energy: -70.160 Base-Backbone interact. energy: 2.349 local terms energy: -121.872834 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: 4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -736.118902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.118902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.118902 (E_RNA) where: Base-Base interactions energy: -493.050 where: short stacking energy: -217.586 Base-Backbone interact. energy: -1.313 local terms energy: -241.755652 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -64.363 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -739.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.905788 (E_RNA) where: Base-Base interactions energy: -507.903 where: short stacking energy: -217.858 Base-Backbone interact. energy: -2.635 local terms energy: -229.367517 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -62.652 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -677.090525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.090525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.090525 (E_RNA) where: Base-Base interactions energy: -465.067 where: short stacking energy: -208.976 Base-Backbone interact. energy: -1.215 local terms energy: -210.808550 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -60.241 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: 127 Temperature: 1.050000 Total energy: -644.845260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.845260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.845260 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -189.946 Base-Backbone interact. energy: -0.014 local terms energy: -207.203603 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -47.663 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -608.618822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618822 (E_RNA) where: Base-Base interactions energy: -412.046 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.602 local terms energy: -195.970680 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.078 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -515.892415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892415 (E_RNA) where: Base-Base interactions energy: -344.975 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.471 local terms energy: -170.446090 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -23.922 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -484.473281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.473281 (E_RNA) where: Base-Base interactions energy: -305.619 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.200 local terms energy: -178.655059 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -374.857262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857262 (E_RNA) where: Base-Base interactions energy: -216.763 where: short stacking energy: -109.156 Base-Backbone interact. energy: 3.131 local terms energy: -161.225430 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -20.703 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: 127 Temperature: 1.300000 Total energy: -268.670124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.670124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.670124 (E_RNA) where: Base-Base interactions energy: -129.814 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.101 local terms energy: -138.755839 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -208.779922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.779922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.779922 (E_RNA) where: Base-Base interactions energy: -79.017 where: short stacking energy: -56.694 Base-Backbone interact. energy: 1.218 local terms energy: -130.980315 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: 2.386 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -755.907185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.907185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.907185 (E_RNA) where: Base-Base interactions energy: -511.253 where: short stacking energy: -222.793 Base-Backbone interact. energy: -2.196 local terms energy: -242.458593 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -62.047 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -715.521556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.521556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.521556 (E_RNA) where: Base-Base interactions energy: -480.050 where: short stacking energy: -228.168 Base-Backbone interact. energy: -2.224 local terms energy: -233.247382 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -59.970 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: 128 Temperature: 1.000000 Total energy: -699.940756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.940756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.940756 (E_RNA) where: Base-Base interactions energy: -488.176 where: short stacking energy: -201.908 Base-Backbone interact. energy: -0.462 local terms energy: -211.302751 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -53.517 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: 128 Temperature: 1.050000 Total energy: -632.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.591514 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -183.213 Base-Backbone interact. energy: -1.721 local terms energy: -200.137404 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -605.413533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413533 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -185.776 Base-Backbone interact. energy: 0.654 local terms energy: -212.012222 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -52.820 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -566.440773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440773 (E_RNA) where: Base-Base interactions energy: -374.972 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.319 local terms energy: -191.149616 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -42.807 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -501.183771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.183771 (E_RNA) where: Base-Base interactions energy: -327.259 where: short stacking energy: -144.688 Base-Backbone interact. energy: 2.979 local terms energy: -176.903514 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -358.520616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.520616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.520616 (E_RNA) where: Base-Base interactions energy: -210.463 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.362 local terms energy: -147.696307 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -19.041 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: 128 Temperature: 1.300000 Total energy: -246.750732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.750732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.750732 (E_RNA) where: Base-Base interactions energy: -107.942 where: short stacking energy: -74.395 Base-Backbone interact. energy: 2.285 local terms energy: -141.093509 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -194.590443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.590443 (E_RNA) where: Base-Base interactions energy: -82.097 where: short stacking energy: -67.455 Base-Backbone interact. energy: 1.111 local terms energy: -113.604325 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: 0.752 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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -763.179960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.179960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.179960 (E_RNA) where: Base-Base interactions energy: -510.802 where: short stacking energy: -227.759 Base-Backbone interact. energy: -1.076 local terms energy: -251.301598 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -66.539 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -701.613313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.613313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.613313 (E_RNA) where: Base-Base interactions energy: -482.950 where: short stacking energy: -227.501 Base-Backbone interact. energy: -1.194 local terms energy: -217.469010 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -56.976 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: 129 Temperature: 1.000000 Total energy: -671.067088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.067088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067088 (E_RNA) where: Base-Base interactions energy: -453.396 where: short stacking energy: -210.618 Base-Backbone interact. energy: -0.784 local terms energy: -216.887080 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -55.809 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: 129 Temperature: 1.050000 Total energy: -657.468849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.468849 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -191.746 Base-Backbone interact. energy: -1.782 local terms energy: -219.096384 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -54.390 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -595.524875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524875 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -174.667 Base-Backbone interact. energy: 0.184 local terms energy: -211.501641 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -53.714 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -516.000064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000064 (E_RNA) where: Base-Base interactions energy: -347.529 where: short stacking energy: -150.959 Base-Backbone interact. energy: 4.654 local terms energy: -173.125428 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -34.334 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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -491.883421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.883421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883421 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.477 local terms energy: -169.741076 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -366.251642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.251642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.251642 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -103.813 Base-Backbone interact. energy: 0.660 local terms energy: -165.996698 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -16.434 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: 129 Temperature: 1.300000 Total energy: -270.967037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967037 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.254 local terms energy: -130.738482 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -216.229912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.229912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.229912 (E_RNA) where: Base-Base interactions energy: -89.092 where: short stacking energy: -51.093 Base-Backbone interact. energy: -0.272 local terms energy: -126.866020 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -767.160742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.160742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.160742 (E_RNA) where: Base-Base interactions energy: -523.514 where: short stacking energy: -245.636 Base-Backbone interact. energy: -3.034 local terms energy: -240.612826 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -67.758 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -720.469214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.469214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.469214 (E_RNA) where: Base-Base interactions energy: -486.339 where: short stacking energy: -224.225 Base-Backbone interact. energy: -0.358 local terms energy: -233.772660 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -59.078 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: 130 Temperature: 1.000000 Total energy: -658.146084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.146084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.146084 (E_RNA) where: Base-Base interactions energy: -447.286 where: short stacking energy: -190.669 Base-Backbone interact. energy: -0.618 local terms energy: -210.242743 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -642.587549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.587549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.587549 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -187.441 Base-Backbone interact. energy: -1.309 local terms energy: -213.434461 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -54.444 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -609.797163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.797163 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.365 local terms energy: -208.573287 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -48.695 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -517.448332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.448332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448332 (E_RNA) where: Base-Base interactions energy: -349.397 where: short stacking energy: -143.183 Base-Backbone interact. energy: 4.381 local terms energy: -172.431860 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -33.882 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -557.531890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.531890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531890 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.673 local terms energy: -191.003219 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -397.884535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.884535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.884535 (E_RNA) where: Base-Base interactions energy: -242.214 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.110 local terms energy: -155.560590 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -23.679 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -211.951694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951694 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -54.164 Base-Backbone interact. energy: -0.337 local terms energy: -127.283299 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: 7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -255.199126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.199126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.199126 (E_RNA) where: Base-Base interactions energy: -120.285 where: short stacking energy: -74.000 Base-Backbone interact. energy: 0.451 local terms energy: -135.364472 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -3.796 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -759.060813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.060813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.060813 (E_RNA) where: Base-Base interactions energy: -511.088 where: short stacking energy: -225.713 Base-Backbone interact. energy: -3.791 local terms energy: -244.182223 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -64.603 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -707.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.350865 (E_RNA) where: Base-Base interactions energy: -470.154 where: short stacking energy: -214.211 Base-Backbone interact. energy: -0.256 local terms energy: -236.940438 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -61.440 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: 131 Temperature: 1.000000 Total energy: -651.373987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.373987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.373987 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -180.414 Base-Backbone interact. energy: -0.272 local terms energy: -211.517513 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -670.181821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.181821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.181821 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -200.626 Base-Backbone interact. energy: -1.194 local terms energy: -223.395445 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -61.730 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -598.194855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194855 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -168.360 Base-Backbone interact. energy: -2.216 local terms energy: -195.394894 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -39.925 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -557.212201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212201 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.695 local terms energy: -190.444522 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -469.558720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.558720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.558720 (E_RNA) where: Base-Base interactions energy: -288.038 where: short stacking energy: -131.976 Base-Backbone interact. energy: -1.943 local terms energy: -179.578369 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -373.232579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232579 (E_RNA) where: Base-Base interactions energy: -213.624 where: short stacking energy: -125.006 Base-Backbone interact. energy: -2.577 local terms energy: -157.031915 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -25.834 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -266.537524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.537524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.537524 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.078 local terms energy: -119.874643 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: 7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -211.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.199832 (E_RNA) where: Base-Base interactions energy: -93.015 where: short stacking energy: -55.564 Base-Backbone interact. energy: 1.869 local terms energy: -120.054024 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: 3.785 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -766.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.002483 (E_RNA) where: Base-Base interactions energy: -529.412 where: short stacking energy: -224.788 Base-Backbone interact. energy: -2.486 local terms energy: -234.104359 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -697.526719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.526719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.526719 (E_RNA) where: Base-Base interactions energy: -480.403 where: short stacking energy: -215.227 Base-Backbone interact. energy: -1.054 local terms energy: -216.069372 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -56.320 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: 132 Temperature: 1.000000 Total energy: -641.323891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.323891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.323891 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -196.658 Base-Backbone interact. energy: -0.601 local terms energy: -207.606196 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -49.906 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: 132 Temperature: 1.050000 Total energy: -632.591077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.591077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.591077 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -188.132 Base-Backbone interact. energy: 0.489 local terms energy: -191.957837 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -46.962 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -612.839025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.839025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.839025 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -171.361 Base-Backbone interact. energy: 0.453 local terms energy: -200.941457 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -44.127 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -631.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.660172 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -192.729 Base-Backbone interact. energy: 0.570 local terms energy: -200.384967 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -406.252370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.252370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.252370 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -111.607 Base-Backbone interact. energy: 1.279 local terms energy: -155.467326 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -366.740870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.740870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.740870 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -106.900 Base-Backbone interact. energy: 1.382 local terms energy: -163.504402 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -10.592 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -295.902437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.902437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.902437 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -89.557 Base-Backbone interact. energy: 1.325 local terms energy: -136.289188 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -234.203490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.203490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.203490 (E_RNA) where: Base-Base interactions energy: -96.563 where: short stacking energy: -70.064 Base-Backbone interact. energy: 0.017 local terms energy: -137.657270 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -1.449 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -735.070012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.070012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.070012 (E_RNA) where: Base-Base interactions energy: -512.113 where: short stacking energy: -202.643 Base-Backbone interact. energy: -1.772 local terms energy: -221.184878 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -60.222 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -713.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.237395 (E_RNA) where: Base-Base interactions energy: -495.207 where: short stacking energy: -222.924 Base-Backbone interact. energy: -2.434 local terms energy: -215.596289 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -52.497 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: 133 Temperature: 1.000000 Total energy: -656.355335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.355335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.355335 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -193.926 Base-Backbone interact. energy: 1.229 local terms energy: -235.391219 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -57.719 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: 133 Temperature: 1.050000 Total energy: -641.240089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.240089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.240089 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -199.139 Base-Backbone interact. energy: -2.742 local terms energy: -200.674361 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -47.202 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -600.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932937 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -159.195 Base-Backbone interact. energy: -3.295 local terms energy: -193.419627 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -46.443 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -612.053199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.053199 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -186.571 Base-Backbone interact. energy: -0.452 local terms energy: -205.171125 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -390.917496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.917496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917496 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.408 local terms energy: -184.982348 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -374.581428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.581428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.581428 (E_RNA) where: Base-Base interactions energy: -236.671 where: short stacking energy: -118.744 Base-Backbone interact. energy: -1.131 local terms energy: -136.779687 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -12.120 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -292.114349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.114349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.114349 (E_RNA) where: Base-Base interactions energy: -148.273 where: short stacking energy: -97.848 Base-Backbone interact. energy: -1.048 local terms energy: -142.793890 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -201.208836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.208836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.208836 (E_RNA) where: Base-Base interactions energy: -88.534 where: short stacking energy: -77.342 Base-Backbone interact. energy: 4.443 local terms energy: -117.117435 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: 6.430 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -750.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.588478 (E_RNA) where: Base-Base interactions energy: -506.978 where: short stacking energy: -219.188 Base-Backbone interact. energy: -2.299 local terms energy: -241.311853 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -63.284 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -709.696823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.696823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.696823 (E_RNA) where: Base-Base interactions energy: -475.780 where: short stacking energy: -217.549 Base-Backbone interact. energy: -0.169 local terms energy: -233.748408 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -61.463 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: 134 Temperature: 1.000000 Total energy: -664.646132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.646132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.646132 (E_RNA) where: Base-Base interactions energy: -453.622 where: short stacking energy: -175.861 Base-Backbone interact. energy: -1.424 local terms energy: -209.599595 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -661.266906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.266906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.266906 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -222.060 Base-Backbone interact. energy: -0.676 local terms energy: -216.340552 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -62.840 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -613.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.549293 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.961 local terms energy: -217.249350 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -603.413223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413223 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.918 local terms energy: -192.836500 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -378.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.571081 (E_RNA) where: Base-Base interactions energy: -212.799 where: short stacking energy: -99.434 Base-Backbone interact. energy: -1.811 local terms energy: -163.960667 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -310.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.093984 (E_RNA) where: Base-Base interactions energy: -161.629 where: short stacking energy: -82.791 Base-Backbone interact. energy: -0.898 local terms energy: -147.566888 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -283.417814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.417814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417814 (E_RNA) where: Base-Base interactions energy: -130.422 where: short stacking energy: -81.872 Base-Backbone interact. energy: -0.459 local terms energy: -152.537053 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -221.626295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.626295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.626295 (E_RNA) where: Base-Base interactions energy: -79.399 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.177 local terms energy: -142.049936 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -8.718 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -744.291972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.291972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.291972 (E_RNA) where: Base-Base interactions energy: -517.206 where: short stacking energy: -207.774 Base-Backbone interact. energy: -2.285 local terms energy: -224.801071 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -59.724 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -715.172924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.172924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.172924 (E_RNA) where: Base-Base interactions energy: -480.021 where: short stacking energy: -234.480 Base-Backbone interact. energy: -2.392 local terms energy: -232.759953 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -67.717 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: 135 Temperature: 1.000000 Total energy: -662.661032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.661032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.661032 (E_RNA) where: Base-Base interactions energy: -450.890 where: short stacking energy: -188.604 Base-Backbone interact. energy: 0.086 local terms energy: -211.856531 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -48.849 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -664.744476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.744476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.744476 (E_RNA) where: Base-Base interactions energy: -450.818 where: short stacking energy: -191.794 Base-Backbone interact. energy: -1.262 local terms energy: -212.664740 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.612 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -643.721962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.721962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.721962 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -191.426 Base-Backbone interact. energy: -1.377 local terms energy: -208.006542 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -58.504 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -596.097890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097890 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.891 local terms energy: -199.490864 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -361.481352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.481352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.481352 (E_RNA) where: Base-Base interactions energy: -214.167 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.675 local terms energy: -146.639384 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -375.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.053528 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -120.672 Base-Backbone interact. energy: 0.269 local terms energy: -142.532749 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -25.700 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -272.318543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.318543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.318543 (E_RNA) where: Base-Base interactions energy: -142.438 where: short stacking energy: -71.083 Base-Backbone interact. energy: 1.283 local terms energy: -131.163323 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -205.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.703710 (E_RNA) where: Base-Base interactions energy: -74.175 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.125 local terms energy: -131.403759 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: 3.658 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -759.279234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.279234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.279234 (E_RNA) where: Base-Base interactions energy: -514.776 where: short stacking energy: -220.033 Base-Backbone interact. energy: -1.154 local terms energy: -243.349111 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -64.361 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -720.721049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.721049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.721049 (E_RNA) where: Base-Base interactions energy: -479.107 where: short stacking energy: -214.054 Base-Backbone interact. energy: 1.734 local terms energy: -243.347176 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -61.980 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -671.928441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.928441 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -201.726 Base-Backbone interact. energy: -0.970 local terms energy: -222.015178 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -657.300769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.300769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.300769 (E_RNA) where: Base-Base interactions energy: -449.440 where: short stacking energy: -167.930 Base-Backbone interact. energy: -1.978 local terms energy: -205.882833 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -48.044 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -685.102129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.102129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.102129 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -203.372 Base-Backbone interact. energy: -1.300 local terms energy: -228.283756 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -55.625 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -593.005565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005565 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.842 local terms energy: -204.781864 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -363.651235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.651235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.651235 (E_RNA) where: Base-Base interactions energy: -201.073 where: short stacking energy: -111.695 Base-Backbone interact. energy: 2.841 local terms energy: -165.419843 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -375.296656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296656 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -115.400 Base-Backbone interact. energy: 0.687 local terms energy: -152.383929 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -27.034 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: 136 Temperature: 1.300000 Total energy: -226.451653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.451653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.451653 (E_RNA) where: Base-Base interactions energy: -88.296 where: short stacking energy: -56.292 Base-Backbone interact. energy: -1.097 local terms energy: -137.058602 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -203.813124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.813124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.813124 (E_RNA) where: Base-Base interactions energy: -66.229 where: short stacking energy: -45.199 Base-Backbone interact. energy: -0.928 local terms energy: -136.655463 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -2.461 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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -751.546688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.546688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.546688 (E_RNA) where: Base-Base interactions energy: -515.106 where: short stacking energy: -218.783 Base-Backbone interact. energy: -0.781 local terms energy: -235.659317 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -55.816 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -701.140675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.140675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.140675 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -224.302 Base-Backbone interact. energy: -0.747 local terms energy: -222.011991 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -54.617 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -715.883684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.883684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.883684 (E_RNA) where: Base-Base interactions energy: -478.001 where: short stacking energy: -200.194 Base-Backbone interact. energy: -0.645 local terms energy: -237.238158 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -671.387904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.387904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.387904 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -195.770 Base-Backbone interact. energy: 0.927 local terms energy: -229.552539 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -55.110 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: 137 Temperature: 1.100000 Total energy: -632.537007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.537007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.537007 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.310 local terms energy: -188.891119 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.272 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -613.387124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.387124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.387124 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -170.513 Base-Backbone interact. energy: -2.380 local terms energy: -189.658233 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -374.407687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.407687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407687 (E_RNA) where: Base-Base interactions energy: -210.630 where: short stacking energy: -122.712 Base-Backbone interact. energy: 1.868 local terms energy: -165.645668 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -16.070 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -359.881134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.881134 (E_RNA) where: Base-Base interactions energy: -205.975 where: short stacking energy: -99.327 Base-Backbone interact. energy: -1.412 local terms energy: -152.494256 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -16.749 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: 137 Temperature: 1.300000 Total energy: -214.784156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.784156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784156 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -65.746 Base-Backbone interact. energy: 3.151 local terms energy: -141.539195 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -202.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.229408 (E_RNA) where: Base-Base interactions energy: -76.279 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.590 local terms energy: -125.360235 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: 7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -716.310832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.310832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.310832 (E_RNA) where: Base-Base interactions energy: -496.664 where: short stacking energy: -225.747 Base-Backbone interact. energy: -0.743 local terms energy: -218.903864 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -58.599 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -735.477025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.477025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.477025 (E_RNA) where: Base-Base interactions energy: -505.836 where: short stacking energy: -215.135 Base-Backbone interact. energy: -0.520 local terms energy: -229.121054 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -64.561 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -691.118707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.118707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.118707 (E_RNA) where: Base-Base interactions energy: -466.225 where: short stacking energy: -206.533 Base-Backbone interact. energy: 0.153 local terms energy: -225.046891 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -646.856164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.856164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.856164 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -195.819 Base-Backbone interact. energy: -1.530 local terms energy: -209.929021 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -49.513 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -598.933479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.933479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933479 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -165.853 Base-Backbone interact. energy: -2.243 local terms energy: -194.009801 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.783 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -609.936433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936433 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.928 local terms energy: -183.033103 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -370.626337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.626337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.626337 (E_RNA) where: Base-Base interactions energy: -205.627 where: short stacking energy: -99.443 Base-Backbone interact. energy: 0.032 local terms energy: -165.031594 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -344.099453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.099453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.099453 (E_RNA) where: Base-Base interactions energy: -185.645 where: short stacking energy: -95.011 Base-Backbone interact. energy: -0.938 local terms energy: -157.516453 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -3.549 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: 138 Temperature: 1.300000 Total energy: -237.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.182182 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.762 local terms energy: -148.255893 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -212.911952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911952 (E_RNA) where: Base-Base interactions energy: -83.211 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.725 local terms energy: -128.975883 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -746.892938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.892938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.892938 (E_RNA) where: Base-Base interactions energy: -507.148 where: short stacking energy: -231.900 Base-Backbone interact. energy: -2.344 local terms energy: -237.401010 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -61.661 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -740.894220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.894220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.894220 (E_RNA) where: Base-Base interactions energy: -491.189 where: short stacking energy: -205.799 Base-Backbone interact. energy: -1.373 local terms energy: -248.332161 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -62.691 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -710.185608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.185608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.185608 (E_RNA) where: Base-Base interactions energy: -472.836 where: short stacking energy: -204.394 Base-Backbone interact. energy: -0.121 local terms energy: -237.228727 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -665.308604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.308604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.308604 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -185.210 Base-Backbone interact. energy: -0.802 local terms energy: -222.408802 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -56.195 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -617.935360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.935360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935360 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.112 local terms energy: -207.326236 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -48.047 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -525.777199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.777199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.777199 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -137.869 Base-Backbone interact. energy: -2.381 local terms energy: -173.857598 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -373.136893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.136893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.136893 (E_RNA) where: Base-Base interactions energy: -206.574 where: short stacking energy: -107.336 Base-Backbone interact. energy: 0.273 local terms energy: -166.835552 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -355.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.538526 (E_RNA) where: Base-Base interactions energy: -210.687 where: short stacking energy: -97.462 Base-Backbone interact. energy: -1.083 local terms energy: -143.767933 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -1.835 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: 139 Temperature: 1.300000 Total energy: -215.340778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.340778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.340778 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -69.934 Base-Backbone interact. energy: 0.204 local terms energy: -127.842688 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -201.348454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.348454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.348454 (E_RNA) where: Base-Base interactions energy: -75.878 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.526 local terms energy: -125.996443 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -753.813055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.813055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.813055 (E_RNA) where: Base-Base interactions energy: -507.437 where: short stacking energy: -228.412 Base-Backbone interact. energy: -0.324 local terms energy: -246.052101 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -65.520 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -725.025360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.025360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.025360 (E_RNA) where: Base-Base interactions energy: -486.426 where: short stacking energy: -223.666 Base-Backbone interact. energy: -0.502 local terms energy: -238.097526 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -67.807 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -713.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.430344 (E_RNA) where: Base-Base interactions energy: -476.236 where: short stacking energy: -218.002 Base-Backbone interact. energy: -1.078 local terms energy: -236.116541 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -653.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.752400 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -195.928 Base-Backbone interact. energy: 1.577 local terms energy: -213.889431 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -52.317 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -595.908553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908553 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.589 local terms energy: -199.451339 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -40.171 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -479.946785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.946785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.946785 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.469 local terms energy: -183.144531 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -416.262562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.262562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.262562 (E_RNA) where: Base-Base interactions energy: -255.724 where: short stacking energy: -121.583 Base-Backbone interact. energy: -1.971 local terms energy: -158.568274 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -377.559324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.559324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.559324 (E_RNA) where: Base-Base interactions energy: -222.187 where: short stacking energy: -111.138 Base-Backbone interact. energy: -0.083 local terms energy: -155.289380 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -14.348 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: 140 Temperature: 1.300000 Total energy: -241.581516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.581516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.581516 (E_RNA) where: Base-Base interactions energy: -92.193 where: short stacking energy: -85.746 Base-Backbone interact. energy: 4.202 local terms energy: -153.590469 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -220.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.051207 (E_RNA) where: Base-Base interactions energy: -101.985 where: short stacking energy: -58.469 Base-Backbone interact. energy: 3.916 local terms energy: -121.983112 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -751.822435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.822435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.822435 (E_RNA) where: Base-Base interactions energy: -509.731 where: short stacking energy: -234.428 Base-Backbone interact. energy: -1.157 local terms energy: -240.934692 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -64.292 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -753.296713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.296713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.296713 (E_RNA) where: Base-Base interactions energy: -510.885 where: short stacking energy: -232.587 Base-Backbone interact. energy: -1.312 local terms energy: -241.099711 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -64.164 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -742.667735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.667735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.667735 (E_RNA) where: Base-Base interactions energy: -505.844 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.678 local terms energy: -236.145717 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -72.846 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: 141 Temperature: 1.050000 Total energy: -649.764879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.764879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.764879 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -196.243 Base-Backbone interact. energy: -2.524 local terms energy: -203.079580 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -53.531 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -632.964310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.964310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.964310 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -172.995 Base-Backbone interact. energy: -1.937 local terms energy: -210.297074 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -45.201 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -427.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.672867 (E_RNA) where: Base-Base interactions energy: -256.752 where: short stacking energy: -127.947 Base-Backbone interact. energy: -2.083 local terms energy: -168.837203 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -21.399 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -429.827170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.827170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.827170 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.703 local terms energy: -169.285686 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -359.814280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.814280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.814280 (E_RNA) where: Base-Base interactions energy: -217.602 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.468 local terms energy: -141.743971 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -7.559 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: 141 Temperature: 1.300000 Total energy: -215.231787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.231787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231787 (E_RNA) where: Base-Base interactions energy: -79.646 where: short stacking energy: -72.037 Base-Backbone interact. energy: 0.539 local terms energy: -136.125222 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -251.360633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.360633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.360633 (E_RNA) where: Base-Base interactions energy: -130.299 where: short stacking energy: -70.969 Base-Backbone interact. energy: -0.771 local terms energy: -120.290730 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: 2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -732.149941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.149941 (E_RNA) where: Base-Base interactions energy: -493.572 where: short stacking energy: -218.195 Base-Backbone interact. energy: -0.924 local terms energy: -237.653831 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -61.372 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -759.691830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.691830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.691830 (E_RNA) where: Base-Base interactions energy: -506.969 where: short stacking energy: -230.728 Base-Backbone interact. energy: -1.503 local terms energy: -251.219771 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -71.189 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -656.639456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.639456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.639456 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -209.379 Base-Backbone interact. energy: -0.591 local terms energy: -220.078747 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -62.237 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -720.058367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.058367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.058367 (E_RNA) where: Base-Base interactions energy: -489.838 where: short stacking energy: -214.478 Base-Backbone interact. energy: -1.023 local terms energy: -229.197108 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -66.172 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -647.863461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.863461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.863461 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -190.408 Base-Backbone interact. energy: -0.208 local terms energy: -203.154370 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -46.271 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -422.824465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.824465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.824465 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.863 local terms energy: -165.532645 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -28.502 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -437.481035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.481035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.481035 (E_RNA) where: Base-Base interactions energy: -274.432 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.529 local terms energy: -162.520197 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -379.119158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.119158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.119158 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -109.648 Base-Backbone interact. energy: 1.297 local terms energy: -152.253231 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -11.740 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: 142 Temperature: 1.300000 Total energy: -227.674244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674244 (E_RNA) where: Base-Base interactions energy: -97.321 where: short stacking energy: -62.442 Base-Backbone interact. energy: 1.722 local terms energy: -132.074958 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -192.234548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.234548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.234548 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.494 local terms energy: -129.847213 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: 6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -730.634342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.634342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.634342 (E_RNA) where: Base-Base interactions energy: -483.263 where: short stacking energy: -227.932 Base-Backbone interact. energy: -0.954 local terms energy: -246.417584 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -64.335 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -748.811878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.811878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.811878 (E_RNA) where: Base-Base interactions energy: -502.603 where: short stacking energy: -236.513 Base-Backbone interact. energy: -0.847 local terms energy: -245.362138 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -69.309 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -652.846697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.846697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.846697 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -190.537 Base-Backbone interact. energy: -1.514 local terms energy: -217.477799 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -59.735 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -709.473213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.473213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.473213 (E_RNA) where: Base-Base interactions energy: -470.080 where: short stacking energy: -213.240 Base-Backbone interact. energy: -1.490 local terms energy: -237.902954 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -62.868 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -618.670475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.670475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.670475 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -186.758 Base-Backbone interact. energy: -1.710 local terms energy: -211.977054 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -49.146 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -480.232830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232830 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -130.793 Base-Backbone interact. energy: -1.243 local terms energy: -177.520629 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -385.822551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.822551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822551 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -125.629 Base-Backbone interact. energy: 0.529 local terms energy: -159.357389 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -360.689253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689253 (E_RNA) where: Base-Base interactions energy: -214.941 where: short stacking energy: -95.523 Base-Backbone interact. energy: 1.080 local terms energy: -146.827540 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -11.552 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: 143 Temperature: 1.300000 Total energy: -221.196213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.196213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.196213 (E_RNA) where: Base-Base interactions energy: -94.962 where: short stacking energy: -77.055 Base-Backbone interact. energy: 1.995 local terms energy: -128.229900 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -221.595410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.595410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.595410 (E_RNA) where: Base-Base interactions energy: -88.196 where: short stacking energy: -62.823 Base-Backbone interact. energy: -1.000 local terms energy: -132.399696 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: 7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -751.103228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.103228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.103228 (E_RNA) where: Base-Base interactions energy: -504.895 where: short stacking energy: -243.178 Base-Backbone interact. energy: -0.920 local terms energy: -245.287567 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -64.878 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -747.228947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.228947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.228947 (E_RNA) where: Base-Base interactions energy: -501.073 where: short stacking energy: -230.649 Base-Backbone interact. energy: -3.085 local terms energy: -243.071017 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -69.674 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -726.467322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.467322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.467322 (E_RNA) where: Base-Base interactions energy: -500.747 where: short stacking energy: -221.102 Base-Backbone interact. energy: -0.177 local terms energy: -225.543750 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -66.358 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: 144 Temperature: 1.050000 Total energy: -649.939764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.939764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.939764 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -196.947 Base-Backbone interact. energy: -1.542 local terms energy: -212.667157 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -58.892 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -614.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675484 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -192.079 Base-Backbone interact. energy: -0.328 local terms energy: -204.952267 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -50.457 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -528.125918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125918 (E_RNA) where: Base-Base interactions energy: -346.469 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.998 local terms energy: -180.659254 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -398.405916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.405916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.405916 (E_RNA) where: Base-Base interactions energy: -235.481 where: short stacking energy: -121.026 Base-Backbone interact. energy: 2.053 local terms energy: -164.977491 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -19.610 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -341.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.044268 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.108 local terms energy: -146.964564 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -18.220 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: 144 Temperature: 1.300000 Total energy: -242.261816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.261816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.261816 (E_RNA) where: Base-Base interactions energy: -94.688 where: short stacking energy: -90.414 Base-Backbone interact. energy: 0.994 local terms energy: -148.567344 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -193.729067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.729067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.729067 (E_RNA) where: Base-Base interactions energy: -63.331 where: short stacking energy: -59.469 Base-Backbone interact. energy: -0.851 local terms energy: -129.546895 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -730.337571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.337571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.337571 (E_RNA) where: Base-Base interactions energy: -500.695 where: short stacking energy: -229.799 Base-Backbone interact. energy: -0.179 local terms energy: -229.463814 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -63.029 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -753.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.203129 (E_RNA) where: Base-Base interactions energy: -508.836 where: short stacking energy: -239.132 Base-Backbone interact. energy: -0.358 local terms energy: -244.009039 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -68.325 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -727.161521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.161521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.161521 (E_RNA) where: Base-Base interactions energy: -510.154 where: short stacking energy: -226.035 Base-Backbone interact. energy: -1.096 local terms energy: -215.911416 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -63.644 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: 145 Temperature: 1.050000 Total energy: -681.039287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.039287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.039287 (E_RNA) where: Base-Base interactions energy: -465.410 where: short stacking energy: -200.748 Base-Backbone interact. energy: -1.302 local terms energy: -214.327058 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -58.879 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -614.173893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.173893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173893 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -177.247 Base-Backbone interact. energy: -1.108 local terms energy: -227.067081 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -54.218 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -565.083399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083399 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.560 local terms energy: -191.177676 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -35.044 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -442.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.109827 (E_RNA) where: Base-Base interactions energy: -279.112 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.392 local terms energy: -162.606212 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -18.948 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -255.562306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562306 (E_RNA) where: Base-Base interactions energy: -104.523 where: short stacking energy: -102.982 Base-Backbone interact. energy: 0.255 local terms energy: -151.294807 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -17.766 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -332.960851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960851 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -87.330 Base-Backbone interact. energy: 0.391 local terms energy: -127.378782 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -204.615894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.615894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.615894 (E_RNA) where: Base-Base interactions energy: -73.431 where: short stacking energy: -68.825 Base-Backbone interact. energy: 0.249 local terms energy: -131.433172 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -2.761 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: 146 Temperature: 0.900000 Total energy: -757.283784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.283784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.283784 (E_RNA) where: Base-Base interactions energy: -503.578 where: short stacking energy: -229.822 Base-Backbone interact. energy: -0.876 local terms energy: -252.829970 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -71.761 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -715.518461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.518461 (E_RNA) where: Base-Base interactions energy: -479.040 where: short stacking energy: -232.320 Base-Backbone interact. energy: -0.356 local terms energy: -236.122233 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -69.134 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -723.829206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.829206 (E_RNA) where: Base-Base interactions energy: -481.624 where: short stacking energy: -218.857 Base-Backbone interact. energy: -1.495 local terms energy: -240.710213 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -67.264 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: 146 Temperature: 1.050000 Total energy: -632.503533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.503533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.503533 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -192.317 Base-Backbone interact. energy: -1.223 local terms energy: -192.151266 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.630 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: 146 Temperature: 1.100000 Total energy: -618.254492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.254492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.254492 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -183.386 Base-Backbone interact. energy: -1.239 local terms energy: -206.992329 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -43.109 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -618.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.623169 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.776 local terms energy: -204.349373 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -426.962363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.962363 (E_RNA) where: Base-Base interactions energy: -251.307 where: short stacking energy: -131.859 Base-Backbone interact. energy: -1.549 local terms energy: -174.105737 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.186 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -220.569401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.569401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.569401 (E_RNA) where: Base-Base interactions energy: -74.972 where: short stacking energy: -60.324 Base-Backbone interact. energy: -1.493 local terms energy: -144.104790 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: 1.714 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -299.869395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.869395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.869395 (E_RNA) where: Base-Base interactions energy: -157.976 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.058 local terms energy: -141.835382 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -212.122127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.122127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.122127 (E_RNA) where: Base-Base interactions energy: -89.851 where: short stacking energy: -63.093 Base-Backbone interact. energy: -1.005 local terms energy: -121.266221 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: 4.377 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: 147 Temperature: 0.900000 Total energy: -772.527222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.527222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.527222 (E_RNA) where: Base-Base interactions energy: -515.781 where: short stacking energy: -236.674 Base-Backbone interact. energy: -0.785 local terms energy: -255.960370 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -76.012 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -757.534787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.534787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.534787 (E_RNA) where: Base-Base interactions energy: -520.134 where: short stacking energy: -230.483 Base-Backbone interact. energy: -3.046 local terms energy: -234.354748 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -67.426 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: 147 Temperature: 1.000000 Total energy: -694.492855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.492855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.492855 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -208.041 Base-Backbone interact. energy: -0.571 local terms energy: -225.558244 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -56.831 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: 147 Temperature: 1.050000 Total energy: -657.771034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.771034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.771034 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.521 local terms energy: -218.197659 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -52.833 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: 147 Temperature: 1.100000 Total energy: -606.349403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.349403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349403 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -189.897 Base-Backbone interact. energy: -0.891 local terms energy: -191.610519 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -52.685 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -594.448780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448780 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -199.172 Base-Backbone interact. energy: -1.317 local terms energy: -176.475263 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -405.777492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.777492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.777492 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -115.101 Base-Backbone interact. energy: 0.755 local terms energy: -163.258650 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -18.767 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -321.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326782 (E_RNA) where: Base-Base interactions energy: -183.864 where: short stacking energy: -118.100 Base-Backbone interact. energy: 0.387 local terms energy: -137.849308 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -19.024 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: 147 Temperature: 1.300000 Total energy: -218.482728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.482728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.482728 (E_RNA) where: Base-Base interactions energy: -85.391 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.762 local terms energy: -132.329707 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -209.088821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.088821 (E_RNA) where: Base-Base interactions energy: -84.365 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.503 local terms energy: -124.219930 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: 5.964 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -773.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.967307 (E_RNA) where: Base-Base interactions energy: -529.659 where: short stacking energy: -238.114 Base-Backbone interact. energy: -1.408 local terms energy: -242.899957 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -67.819 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -736.921759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.921759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.921759 (E_RNA) where: Base-Base interactions energy: -483.887 where: short stacking energy: -216.085 Base-Backbone interact. energy: -1.463 local terms energy: -251.572076 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -69.328 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: 148 Temperature: 1.000000 Total energy: -706.882385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.882385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.882385 (E_RNA) where: Base-Base interactions energy: -484.510 where: short stacking energy: -220.687 Base-Backbone interact. energy: -0.433 local terms energy: -221.939723 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -56.186 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: 148 Temperature: 1.050000 Total energy: -623.310460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.310460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.310460 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -179.072 Base-Backbone interact. energy: -1.551 local terms energy: -203.343031 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -43.397 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: 148 Temperature: 1.100000 Total energy: -581.734362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734362 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -162.849 Base-Backbone interact. energy: -1.193 local terms energy: -181.055257 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -41.837 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -578.606554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606554 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -168.977 Base-Backbone interact. energy: 0.285 local terms energy: -195.131055 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -391.391435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.391435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.391435 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -106.124 Base-Backbone interact. energy: -1.486 local terms energy: -174.551400 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -305.742650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.742650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.742650 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -98.890 Base-Backbone interact. energy: 0.782 local terms energy: -153.814617 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -12.938 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: 148 Temperature: 1.300000 Total energy: -210.693270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.693270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.693270 (E_RNA) where: Base-Base interactions energy: -82.664 where: short stacking energy: -70.319 Base-Backbone interact. energy: 0.712 local terms energy: -128.741853 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -210.624048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.624048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.624048 (E_RNA) where: Base-Base interactions energy: -88.376 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.675 local terms energy: -121.573689 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -3.377 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -762.106500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.106500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.106500 (E_RNA) where: Base-Base interactions energy: -522.178 where: short stacking energy: -239.673 Base-Backbone interact. energy: -0.692 local terms energy: -239.236668 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -67.271 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -719.554622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.554622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.554622 (E_RNA) where: Base-Base interactions energy: -483.987 where: short stacking energy: -235.058 Base-Backbone interact. energy: -0.087 local terms energy: -235.480739 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -59.915 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -725.610948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.610948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.610948 (E_RNA) where: Base-Base interactions energy: -497.053 where: short stacking energy: -224.581 Base-Backbone interact. energy: -0.053 local terms energy: -228.504685 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -67.735 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: 149 Temperature: 1.050000 Total energy: -613.859655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.859655 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -183.321 Base-Backbone interact. energy: -1.173 local terms energy: -191.217957 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.463 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: 149 Temperature: 1.100000 Total energy: -591.471078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471078 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -176.103 Base-Backbone interact. energy: -1.392 local terms energy: -199.439424 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -42.110 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -572.991833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991833 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -165.949 Base-Backbone interact. energy: -1.664 local terms energy: -192.403825 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -397.722369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.722369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.722369 (E_RNA) where: Base-Base interactions energy: -238.316 where: short stacking energy: -123.767 Base-Backbone interact. energy: 2.707 local terms energy: -162.112749 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -25.809 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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -323.658767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.658767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.658767 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.108 local terms energy: -154.652642 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -25.801 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: 149 Temperature: 1.300000 Total energy: -239.323004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.323004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.323004 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.800 local terms energy: -123.750113 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -208.728712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.728712 (E_RNA) where: Base-Base interactions energy: -77.503 where: short stacking energy: -47.838 Base-Backbone interact. energy: 0.337 local terms energy: -131.562566 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: 2.170 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -755.342874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.342874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.342874 (E_RNA) where: Base-Base interactions energy: -525.661 where: short stacking energy: -218.138 Base-Backbone interact. energy: -0.773 local terms energy: -228.908463 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -64.240 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -722.469913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.469913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.469913 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -208.820 Base-Backbone interact. energy: -0.732 local terms energy: -250.238773 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -63.973 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -719.059615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.059615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.059615 (E_RNA) where: Base-Base interactions energy: -474.012 where: short stacking energy: -209.661 Base-Backbone interact. energy: -0.017 local terms energy: -245.031187 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -68.491 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: 150 Temperature: 1.050000 Total energy: -625.946287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.946287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.946287 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -172.945 Base-Backbone interact. energy: -3.064 local terms energy: -208.235664 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -46.651 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: 150 Temperature: 1.100000 Total energy: -617.324842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.324842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.324842 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -193.732 Base-Backbone interact. energy: -1.418 local terms energy: -205.409971 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -49.520 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -522.536255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536255 (E_RNA) where: Base-Base interactions energy: -332.405 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.386 local terms energy: -189.745154 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -499.351064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.351064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.351064 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.241 local terms energy: -171.531904 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -34.898 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -293.339542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.339542 (E_RNA) where: Base-Base interactions energy: -142.582 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.519 local terms energy: -150.238746 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -12.427 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: 150 Temperature: 1.300000 Total energy: -285.610793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.610793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.610793 (E_RNA) where: Base-Base interactions energy: -155.362 where: short stacking energy: -82.139 Base-Backbone interact. energy: -2.176 local terms energy: -128.072221 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -197.700737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.700737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.700737 (E_RNA) where: Base-Base interactions energy: -68.453 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.824 local terms energy: -128.424062 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -3.048 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -758.463228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.463228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.463228 (E_RNA) where: Base-Base interactions energy: -510.506 where: short stacking energy: -227.579 Base-Backbone interact. energy: 0.921 local terms energy: -248.878916 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -62.823 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -712.171594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.171594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.171594 (E_RNA) where: Base-Base interactions energy: -489.585 where: short stacking energy: -243.528 Base-Backbone interact. energy: -0.305 local terms energy: -222.281228 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -62.688 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -728.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.033239 (E_RNA) where: Base-Base interactions energy: -494.232 where: short stacking energy: -214.256 Base-Backbone interact. energy: -0.678 local terms energy: -233.123238 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -66.332 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: 151 Temperature: 1.050000 Total energy: -636.361922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361922 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -178.722 Base-Backbone interact. energy: -0.597 local terms energy: -216.649058 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -46.448 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -598.892184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892184 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.394 local terms energy: -196.603816 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -41.588 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: 151 Temperature: 1.150000 Total energy: -537.023689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.023689 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -142.409 Base-Backbone interact. energy: 0.064 local terms energy: -180.534253 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -29.481 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -532.356657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.356657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356657 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -145.420 Base-Backbone interact. energy: 2.165 local terms energy: -188.278383 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -38.579 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -299.670079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.670079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.670079 (E_RNA) where: Base-Base interactions energy: -155.553 where: short stacking energy: -88.577 Base-Backbone interact. energy: -1.116 local terms energy: -143.000741 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -6.269 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: 151 Temperature: 1.300000 Total energy: -255.316345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.316345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.316345 (E_RNA) where: Base-Base interactions energy: -128.213 where: short stacking energy: -84.823 Base-Backbone interact. energy: 0.268 local terms energy: -127.372246 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -204.186575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.186575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.186575 (E_RNA) where: Base-Base interactions energy: -64.208 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.329 local terms energy: -139.649070 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -0.715 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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -749.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.713169 (E_RNA) where: Base-Base interactions energy: -520.686 where: short stacking energy: -227.993 Base-Backbone interact. energy: 2.159 local terms energy: -231.186473 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -63.431 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -712.429442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.429442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.429442 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -217.225 Base-Backbone interact. energy: -0.326 local terms energy: -228.527073 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -57.384 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -727.678482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.678482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.678482 (E_RNA) where: Base-Base interactions energy: -493.389 where: short stacking energy: -197.786 Base-Backbone interact. energy: 0.051 local terms energy: -234.339965 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -63.462 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: 152 Temperature: 1.050000 Total energy: -647.700189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.700189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.700189 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -189.919 Base-Backbone interact. energy: 0.742 local terms energy: -215.951288 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -47.537 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -625.423961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.423961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.423961 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -172.976 Base-Backbone interact. energy: -2.589 local terms energy: -226.962225 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -47.092 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: 152 Temperature: 1.150000 Total energy: -569.910152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910152 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -168.216 Base-Backbone interact. energy: 5.378 local terms energy: -180.001013 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -34.536 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -529.625821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625821 (E_RNA) where: Base-Base interactions energy: -339.669 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.863 local terms energy: -189.093608 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -348.636875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.636875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.636875 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -99.697 Base-Backbone interact. energy: -1.733 local terms energy: -166.459713 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -21.573 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: 152 Temperature: 1.300000 Total energy: -260.963087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.963087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963087 (E_RNA) where: Base-Base interactions energy: -97.461 where: short stacking energy: -69.235 Base-Backbone interact. energy: -2.474 local terms energy: -161.027972 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -202.654365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.654365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.654365 (E_RNA) where: Base-Base interactions energy: -65.916 where: short stacking energy: -64.835 Base-Backbone interact. energy: -0.539 local terms energy: -136.199324 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 1.164 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -757.180493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.180493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.180493 (E_RNA) where: Base-Base interactions energy: -506.517 where: short stacking energy: -220.979 Base-Backbone interact. energy: 1.664 local terms energy: -252.327346 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -62.771 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -726.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.851936 (E_RNA) where: Base-Base interactions energy: -481.595 where: short stacking energy: -203.635 Base-Backbone interact. energy: -1.062 local terms energy: -244.195254 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -60.210 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: 153 Temperature: 1.000000 Total energy: -697.518183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.518183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.518183 (E_RNA) where: Base-Base interactions energy: -468.003 where: short stacking energy: -215.290 Base-Backbone interact. energy: -1.283 local terms energy: -228.232647 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -60.691 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: 153 Temperature: 1.050000 Total energy: -622.349341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.349341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.349341 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.993 local terms energy: -201.671835 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -48.416 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -641.779921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.779921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.779921 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -197.354 Base-Backbone interact. energy: -1.541 local terms energy: -212.184786 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -53.243 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: 153 Temperature: 1.150000 Total energy: -586.001750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001750 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -160.378 Base-Backbone interact. energy: -1.037 local terms energy: -188.375289 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -39.995 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -540.472719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.472719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472719 (E_RNA) where: Base-Base interactions energy: -352.350 where: short stacking energy: -162.707 Base-Backbone interact. energy: -1.390 local terms energy: -186.732925 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -45.403 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -344.884829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.884829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.884829 (E_RNA) where: Base-Base interactions energy: -182.579 where: short stacking energy: -100.057 Base-Backbone interact. energy: -0.524 local terms energy: -161.780913 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -8.584 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: 153 Temperature: 1.300000 Total energy: -258.653762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.653762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653762 (E_RNA) where: Base-Base interactions energy: -135.768 where: short stacking energy: -75.780 Base-Backbone interact. energy: 1.112 local terms energy: -123.997290 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -205.120607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.120607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.120607 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -72.136 Base-Backbone interact. energy: 0.088 local terms energy: -115.148050 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: 1.220 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -758.263193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.263193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.263193 (E_RNA) where: Base-Base interactions energy: -509.754 where: short stacking energy: -227.335 Base-Backbone interact. energy: 0.186 local terms energy: -248.696061 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -66.019 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -748.931238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.931238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.931238 (E_RNA) where: Base-Base interactions energy: -496.111 where: short stacking energy: -223.440 Base-Backbone interact. energy: -1.768 local terms energy: -251.052669 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -70.864 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: 154 Temperature: 1.000000 Total energy: -702.897826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.897826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.897826 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -217.660 Base-Backbone interact. energy: -0.536 local terms energy: -215.865590 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -56.417 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: 154 Temperature: 1.050000 Total energy: -626.008498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.008498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.008498 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -177.886 Base-Backbone interact. energy: -1.813 local terms energy: -207.968292 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -42.234 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -623.294185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.294185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.294185 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -175.801 Base-Backbone interact. energy: -2.845 local terms energy: -194.640120 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -38.391 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: 154 Temperature: 1.150000 Total energy: -612.771511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.771511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.771511 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -192.892 Base-Backbone interact. energy: 0.967 local terms energy: -194.467875 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -54.616 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -456.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.182165 (E_RNA) where: Base-Base interactions energy: -287.730 where: short stacking energy: -126.437 Base-Backbone interact. energy: 0.340 local terms energy: -168.791813 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -29.941 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -341.469072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.469072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.469072 (E_RNA) where: Base-Base interactions energy: -188.568 where: short stacking energy: -86.177 Base-Backbone interact. energy: -1.302 local terms energy: -151.598928 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -8.758 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -213.315812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.315812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315812 (E_RNA) where: Base-Base interactions energy: -95.451 where: short stacking energy: -68.392 Base-Backbone interact. energy: -1.943 local terms energy: -115.922014 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: 5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -221.884374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.884374 (E_RNA) where: Base-Base interactions energy: -87.487 where: short stacking energy: -81.468 Base-Backbone interact. energy: 1.381 local terms energy: -135.778619 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -2.212 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -781.170374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.170374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.170374 (E_RNA) where: Base-Base interactions energy: -535.675 where: short stacking energy: -239.376 Base-Backbone interact. energy: 0.417 local terms energy: -245.912349 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -71.348 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -744.317743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.317743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.317743 (E_RNA) where: Base-Base interactions energy: -508.928 where: short stacking energy: -221.171 Base-Backbone interact. energy: -0.218 local terms energy: -235.172026 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -67.221 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: 155 Temperature: 1.000000 Total energy: -698.692819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.692819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.692819 (E_RNA) where: Base-Base interactions energy: -461.897 where: short stacking energy: -216.343 Base-Backbone interact. energy: -0.057 local terms energy: -236.738339 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -66.999 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: 155 Temperature: 1.050000 Total energy: -597.187712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187712 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.597 local terms energy: -215.486340 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -46.165 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: 155 Temperature: 1.100000 Total energy: -627.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.638241 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -185.315 Base-Backbone interact. energy: -1.178 local terms energy: -217.430862 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -52.913 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: 155 Temperature: 1.150000 Total energy: -631.523517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.523517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.523517 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.547 local terms energy: -201.554292 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -53.735 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -437.080674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.080674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080674 (E_RNA) where: Base-Base interactions energy: -285.778 where: short stacking energy: -135.006 Base-Backbone interact. energy: -2.127 local terms energy: -149.175733 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -25.263 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -312.644251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.644251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.644251 (E_RNA) where: Base-Base interactions energy: -136.574 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.342 local terms energy: -175.728235 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -19.445 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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -217.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088972 (E_RNA) where: Base-Base interactions energy: -80.376 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.866 local terms energy: -135.846827 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -198.309159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.309159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.309159 (E_RNA) where: Base-Base interactions energy: -77.905 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.284 local terms energy: -120.120531 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: 5.881 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -746.138017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.138017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.138017 (E_RNA) where: Base-Base interactions energy: -506.357 where: short stacking energy: -222.726 Base-Backbone interact. energy: -3.990 local terms energy: -235.791031 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -67.385 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -740.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.866568 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -226.446 Base-Backbone interact. energy: -1.106 local terms energy: -240.745206 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -66.834 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: 156 Temperature: 1.000000 Total energy: -700.680858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.680858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.680858 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -213.164 Base-Backbone interact. energy: -0.426 local terms energy: -229.724500 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -62.434 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: 156 Temperature: 1.050000 Total energy: -611.986472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986472 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -193.032 Base-Backbone interact. energy: 1.454 local terms energy: -202.301549 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -46.321 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -664.579740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.579740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.579740 (E_RNA) where: Base-Base interactions energy: -466.200 where: short stacking energy: -219.014 Base-Backbone interact. energy: -0.610 local terms energy: -197.769720 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -60.717 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077950 (E_RNA) where: Base-Base interactions energy: -375.050 where: short stacking energy: -176.497 Base-Backbone interact. energy: -1.314 local terms energy: -198.714036 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -42.471 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -399.415454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415454 (E_RNA) where: Base-Base interactions energy: -220.367 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.007 local terms energy: -179.041770 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -15.910 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -294.909968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.909968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.909968 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.965 local terms energy: -136.713011 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -9.754 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: 156 Temperature: 1.300000 Total energy: -229.569681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.569681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.569681 (E_RNA) where: Base-Base interactions energy: -94.585 where: short stacking energy: -88.021 Base-Backbone interact. energy: 1.842 local terms energy: -136.826289 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -195.713406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.713406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.713406 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -52.292 Base-Backbone interact. energy: -1.045 local terms energy: -126.925197 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: 6.038 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -754.398734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.398734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.398734 (E_RNA) where: Base-Base interactions energy: -513.448 where: short stacking energy: -226.079 Base-Backbone interact. energy: -1.705 local terms energy: -239.244964 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -67.889 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -720.549335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.549335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549335 (E_RNA) where: Base-Base interactions energy: -476.184 where: short stacking energy: -217.020 Base-Backbone interact. energy: -1.704 local terms energy: -242.661249 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -60.945 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: 157 Temperature: 1.000000 Total energy: -695.258938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.258938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.258938 (E_RNA) where: Base-Base interactions energy: -472.536 where: short stacking energy: -217.406 Base-Backbone interact. energy: -0.667 local terms energy: -222.055534 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -59.909 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -673.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.108235 (E_RNA) where: Base-Base interactions energy: -466.460 where: short stacking energy: -192.711 Base-Backbone interact. energy: 1.196 local terms energy: -207.843772 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -58.894 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -606.458125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.458125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458125 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -187.707 Base-Backbone interact. energy: 0.216 local terms energy: -204.194759 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -587.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161498 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -161.250 Base-Backbone interact. energy: 2.180 local terms energy: -189.436703 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -41.055 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -420.277749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.277749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.277749 (E_RNA) where: Base-Base interactions energy: -252.303 where: short stacking energy: -124.356 Base-Backbone interact. energy: 0.980 local terms energy: -168.954825 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -29.249 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -392.843575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.843575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.843575 (E_RNA) where: Base-Base interactions energy: -233.159 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.988 local terms energy: -158.696230 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -22.202 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: 157 Temperature: 1.300000 Total energy: -211.269356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.269356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.269356 (E_RNA) where: Base-Base interactions energy: -83.016 where: short stacking energy: -71.207 Base-Backbone interact. energy: 0.803 local terms energy: -129.056315 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -206.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.184741 (E_RNA) where: Base-Base interactions energy: -77.649 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.154 local terms energy: -128.382091 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -1.293 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -757.904770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.904770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.904770 (E_RNA) where: Base-Base interactions energy: -511.031 where: short stacking energy: -240.028 Base-Backbone interact. energy: -1.319 local terms energy: -245.555340 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -68.341 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -721.804141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.804141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.804141 (E_RNA) where: Base-Base interactions energy: -500.426 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.197 local terms energy: -221.181674 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -65.231 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -699.881802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.881802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.881802 (E_RNA) where: Base-Base interactions energy: -488.130 where: short stacking energy: -207.050 Base-Backbone interact. energy: -0.211 local terms energy: -211.541276 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -61.952 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: 158 Temperature: 1.050000 Total energy: -675.331898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.331898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.331898 (E_RNA) where: Base-Base interactions energy: -459.999 where: short stacking energy: -217.008 Base-Backbone interact. energy: -4.102 local terms energy: -211.230605 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -58.921 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -606.430339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430339 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.861 local terms energy: -204.324723 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -45.874 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: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -556.099671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099671 (E_RNA) where: Base-Base interactions energy: -352.533 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.674 local terms energy: -202.892512 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -386.973499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.973499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.973499 (E_RNA) where: Base-Base interactions energy: -232.535 where: short stacking energy: -111.563 Base-Backbone interact. energy: 1.105 local terms energy: -155.543361 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -14.003 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -397.890330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.890330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890330 (E_RNA) where: Base-Base interactions energy: -243.510 where: short stacking energy: -102.983 Base-Backbone interact. energy: -2.196 local terms energy: -152.184242 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -17.723 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -206.233312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.233312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.233312 (E_RNA) where: Base-Base interactions energy: -73.233 where: short stacking energy: -73.233 Base-Backbone interact. energy: 1.213 local terms energy: -134.213271 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -208.189619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.189619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.189619 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.732 local terms energy: -139.239781 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -9.175 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -768.077696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.077696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.077696 (E_RNA) where: Base-Base interactions energy: -521.669 where: short stacking energy: -227.622 Base-Backbone interact. energy: -2.099 local terms energy: -244.309443 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -66.516 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -730.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.283011 (E_RNA) where: Base-Base interactions energy: -491.596 where: short stacking energy: -225.014 Base-Backbone interact. energy: -1.073 local terms energy: -237.614568 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -66.478 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -728.807460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.807460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.807460 (E_RNA) where: Base-Base interactions energy: -489.537 where: short stacking energy: -217.118 Base-Backbone interact. energy: 0.762 local terms energy: -240.032504 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -66.654 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: 159 Temperature: 1.050000 Total energy: -678.439517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.439517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.439517 (E_RNA) where: Base-Base interactions energy: -463.062 where: short stacking energy: -206.143 Base-Backbone interact. energy: 0.745 local terms energy: -216.122203 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -49.444 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -598.485833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485833 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.812 local terms energy: -186.848255 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -41.470 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -560.906481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906481 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -169.809 Base-Backbone interact. energy: 0.132 local terms energy: -197.532646 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -453.612087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.612087 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -149.599 Base-Backbone interact. energy: -1.057 local terms energy: -174.860676 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -29.550 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -382.671572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.671572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.671572 (E_RNA) where: Base-Base interactions energy: -252.978 where: short stacking energy: -132.632 Base-Backbone interact. energy: -1.048 local terms energy: -128.645829 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -12.050 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -216.362443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.362443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.362443 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -49.410 Base-Backbone interact. energy: -0.077 local terms energy: -135.428087 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: 5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -199.988147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.988147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.988147 (E_RNA) where: Base-Base interactions energy: -79.227 where: short stacking energy: -61.139 Base-Backbone interact. energy: 0.139 local terms energy: -120.900190 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -1.698 tors. eta vs tors. theta energy: -5.222 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -762.775415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.775415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.775415 (E_RNA) where: Base-Base interactions energy: -522.088 where: short stacking energy: -221.470 Base-Backbone interact. energy: -0.660 local terms energy: -240.027474 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -72.794 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -748.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.525747 (E_RNA) where: Base-Base interactions energy: -503.571 where: short stacking energy: -225.631 Base-Backbone interact. energy: -2.597 local terms energy: -242.357722 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -68.312 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -712.497495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.497495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.497495 (E_RNA) where: Base-Base interactions energy: -488.796 where: short stacking energy: -211.608 Base-Backbone interact. energy: -2.786 local terms energy: -220.916006 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -68.327 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: 160 Temperature: 1.050000 Total energy: -657.063576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.063576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.063576 (E_RNA) where: Base-Base interactions energy: -468.193 where: short stacking energy: -200.381 Base-Backbone interact. energy: -0.274 local terms energy: -188.597107 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -607.011090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.011090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011090 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -183.806 Base-Backbone interact. energy: 0.262 local terms energy: -202.749516 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -50.055 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -569.459436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459436 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -166.902 Base-Backbone interact. energy: -2.972 local terms energy: -186.474639 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -474.802593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.802593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802593 (E_RNA) where: Base-Base interactions energy: -291.587 where: short stacking energy: -135.834 Base-Backbone interact. energy: -1.414 local terms energy: -181.801128 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -25.624 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -348.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.627258 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.381 local terms energy: -153.861818 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -20.870 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: 160 Temperature: 1.300000 Total energy: -220.300908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.300908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.300908 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -73.538 Base-Backbone interact. energy: 0.989 local terms energy: -132.478267 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -233.877856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.877856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.877856 (E_RNA) where: Base-Base interactions energy: -119.199 where: short stacking energy: -76.351 Base-Backbone interact. energy: 0.362 local terms energy: -115.041391 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -0.998 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -748.745309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.745309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.745309 (E_RNA) where: Base-Base interactions energy: -502.603 where: short stacking energy: -232.011 Base-Backbone interact. energy: -0.320 local terms energy: -245.821958 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -66.693 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -761.415689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.415689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.415689 (E_RNA) where: Base-Base interactions energy: -528.610 where: short stacking energy: -227.777 Base-Backbone interact. energy: -1.533 local terms energy: -231.272058 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -68.177 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -718.653489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.653489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.653489 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -228.439 Base-Backbone interact. energy: -0.064 local terms energy: -236.789159 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -76.157 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: 161 Temperature: 1.050000 Total energy: -643.252620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.252620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.252620 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -202.470 Base-Backbone interact. energy: -0.439 local terms energy: -210.688388 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -52.630 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -620.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.371237 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -188.848 Base-Backbone interact. energy: -1.457 local terms energy: -191.700867 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.578 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -593.031377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031377 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -164.938 Base-Backbone interact. energy: -1.365 local terms energy: -191.363997 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -457.571576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.571576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.571576 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -136.639 Base-Backbone interact. energy: 1.600 local terms energy: -165.034280 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -29.070 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -307.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661698 (E_RNA) where: Base-Base interactions energy: -169.080 where: short stacking energy: -77.926 Base-Backbone interact. energy: 0.123 local terms energy: -138.703937 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -219.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974835 (E_RNA) where: Base-Base interactions energy: -85.297 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.971 local terms energy: -133.706904 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -193.667460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.667460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.667460 (E_RNA) where: Base-Base interactions energy: -63.131 where: short stacking energy: -60.356 Base-Backbone interact. energy: -1.234 local terms energy: -129.301887 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -1.799 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -760.166772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.166772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.166772 (E_RNA) where: Base-Base interactions energy: -528.791 where: short stacking energy: -218.157 Base-Backbone interact. energy: -0.605 local terms energy: -230.770586 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -63.013 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -754.199412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.199412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.199412 (E_RNA) where: Base-Base interactions energy: -505.199 where: short stacking energy: -249.068 Base-Backbone interact. energy: -1.153 local terms energy: -247.847351 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -70.673 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -721.099856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.099856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.099856 (E_RNA) where: Base-Base interactions energy: -493.328 where: short stacking energy: -220.997 Base-Backbone interact. energy: -0.795 local terms energy: -226.975931 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -67.173 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: 162 Temperature: 1.050000 Total energy: -643.617042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.617042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.617042 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -190.112 Base-Backbone interact. energy: -0.266 local terms energy: -203.532446 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -48.721 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: 162 Temperature: 1.100000 Total energy: -621.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.529967 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -195.623 Base-Backbone interact. energy: 1.670 local terms energy: -187.596075 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -52.380 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -591.867164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867164 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -185.731 Base-Backbone interact. energy: -1.633 local terms energy: -193.025832 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -470.927204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.927204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.927204 (E_RNA) where: Base-Base interactions energy: -290.483 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.589 local terms energy: -179.855540 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -27.525 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -298.023221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.023221 (E_RNA) where: Base-Base interactions energy: -151.879 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.472 local terms energy: -145.672166 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -5.717 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: 162 Temperature: 1.300000 Total energy: -235.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.648508 (E_RNA) where: Base-Base interactions energy: -90.475 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.280 local terms energy: -144.893133 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -201.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.144312 (E_RNA) where: Base-Base interactions energy: -87.180 where: short stacking energy: -74.042 Base-Backbone interact. energy: 1.170 local terms energy: -115.134637 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: 0.457 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -781.561984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.561984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.561984 (E_RNA) where: Base-Base interactions energy: -537.402 where: short stacking energy: -221.485 Base-Backbone interact. energy: -2.058 local terms energy: -242.101885 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -62.796 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -746.771413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.771413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.771413 (E_RNA) where: Base-Base interactions energy: -496.794 where: short stacking energy: -251.437 Base-Backbone interact. energy: -0.123 local terms energy: -249.853468 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -76.862 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -714.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.244039 (E_RNA) where: Base-Base interactions energy: -489.078 where: short stacking energy: -208.208 Base-Backbone interact. energy: -0.833 local terms energy: -224.332945 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -58.368 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: 163 Temperature: 1.050000 Total energy: -662.966591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.966591 (E_RNA) where: Base-Base interactions energy: -449.731 where: short stacking energy: -196.212 Base-Backbone interact. energy: -1.148 local terms energy: -212.087537 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -54.962 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: 163 Temperature: 1.100000 Total energy: -629.539759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.539759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.539759 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.611 local terms energy: -201.445850 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.365 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -571.734542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734542 (E_RNA) where: Base-Base interactions energy: -372.914 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.580 local terms energy: -198.241164 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -442.821924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.821924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.821924 (E_RNA) where: Base-Base interactions energy: -281.165 where: short stacking energy: -128.536 Base-Backbone interact. energy: 1.941 local terms energy: -163.597931 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -24.133 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -256.045319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.045319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.045319 (E_RNA) where: Base-Base interactions energy: -120.984 where: short stacking energy: -55.675 Base-Backbone interact. energy: 1.171 local terms energy: -136.232259 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: 7.066 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -225.034588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.034588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.034588 (E_RNA) where: Base-Base interactions energy: -91.510 where: short stacking energy: -79.220 Base-Backbone interact. energy: 2.025 local terms energy: -135.550476 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -192.788165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.788165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.788165 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.509 local terms energy: -117.846809 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -1.064 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: 164 Temperature: 0.900000 Total energy: -766.143905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.143905 (E_RNA) where: Base-Base interactions energy: -504.887 where: short stacking energy: -250.009 Base-Backbone interact. energy: -0.015 local terms energy: -261.241881 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -78.106 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -752.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.697115 (E_RNA) where: Base-Base interactions energy: -524.020 where: short stacking energy: -219.723 Base-Backbone interact. energy: -1.114 local terms energy: -227.563280 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -67.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -734.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.064173 (E_RNA) where: Base-Base interactions energy: -490.227 where: short stacking energy: -217.614 Base-Backbone interact. energy: -2.118 local terms energy: -241.719468 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -62.675 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: 164 Temperature: 1.050000 Total energy: -673.787216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.787216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.787216 (E_RNA) where: Base-Base interactions energy: -451.365 where: short stacking energy: -200.989 Base-Backbone interact. energy: -0.440 local terms energy: -221.982148 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -60.137 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: 164 Temperature: 1.100000 Total energy: -627.734547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.734547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.734547 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -175.698 Base-Backbone interact. energy: 1.360 local terms energy: -200.157286 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.202 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -530.384406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.384406 (E_RNA) where: Base-Base interactions energy: -332.287 where: short stacking energy: -141.899 Base-Backbone interact. energy: -2.199 local terms energy: -195.898525 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -435.152862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.152862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.152862 (E_RNA) where: Base-Base interactions energy: -268.679 where: short stacking energy: -134.830 Base-Backbone interact. energy: 1.953 local terms energy: -168.426957 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -27.855 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -331.294473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294473 (E_RNA) where: Base-Base interactions energy: -201.715 where: short stacking energy: -106.799 Base-Backbone interact. energy: -0.010 local terms energy: -129.568805 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -13.023 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -208.540854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.540854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.540854 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -72.678 Base-Backbone interact. energy: 0.035 local terms energy: -132.773240 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -194.148723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.148723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.148723 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -52.447 Base-Backbone interact. energy: 0.363 local terms energy: -127.422177 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: 1.371 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: 165 Temperature: 0.900000 Total energy: -760.553384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.553384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.553384 (E_RNA) where: Base-Base interactions energy: -499.698 where: short stacking energy: -223.007 Base-Backbone interact. energy: -0.620 local terms energy: -260.235235 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -78.198 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -742.727217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.727217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.727217 (E_RNA) where: Base-Base interactions energy: -503.059 where: short stacking energy: -225.202 Base-Backbone interact. energy: -2.992 local terms energy: -236.676415 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -60.439 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -741.613375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.613375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.613375 (E_RNA) where: Base-Base interactions energy: -516.436 where: short stacking energy: -208.210 Base-Backbone interact. energy: -0.791 local terms energy: -224.386599 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -64.463 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: 165 Temperature: 1.050000 Total energy: -683.228511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.228511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.228511 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.648 local terms energy: -231.287560 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -59.114 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: 165 Temperature: 1.100000 Total energy: -628.506864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.506864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.506864 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -170.835 Base-Backbone interact. energy: -1.744 local terms energy: -199.356213 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -43.096 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.821199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821199 (E_RNA) where: Base-Base interactions energy: -363.373 where: short stacking energy: -159.903 Base-Backbone interact. energy: -1.541 local terms energy: -207.907366 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -412.864820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.864820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.864820 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -129.873 Base-Backbone interact. energy: -1.803 local terms energy: -166.820686 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -26.728 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -316.751719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.751719 (E_RNA) where: Base-Base interactions energy: -169.879 where: short stacking energy: -80.395 Base-Backbone interact. energy: 1.717 local terms energy: -148.589271 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: 0.721 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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -230.709297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.709297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.709297 (E_RNA) where: Base-Base interactions energy: -87.171 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.474 local terms energy: -143.063879 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -198.726446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.726446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726446 (E_RNA) where: Base-Base interactions energy: -64.076 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.492 local terms energy: -134.158864 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -1.627 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: 166 Temperature: 0.900000 Total energy: -757.282589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.282589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.282589 (E_RNA) where: Base-Base interactions energy: -506.791 where: short stacking energy: -230.154 Base-Backbone interact. energy: -0.347 local terms energy: -250.144125 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -72.011 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -721.819112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.819112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.819112 (E_RNA) where: Base-Base interactions energy: -500.311 where: short stacking energy: -213.746 Base-Backbone interact. energy: -0.449 local terms energy: -221.058520 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -60.694 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -718.400312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.400312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.400312 (E_RNA) where: Base-Base interactions energy: -489.284 where: short stacking energy: -215.853 Base-Backbone interact. energy: 0.342 local terms energy: -229.458543 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -65.496 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: 166 Temperature: 1.050000 Total energy: -685.455406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.455406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.455406 (E_RNA) where: Base-Base interactions energy: -460.069 where: short stacking energy: -205.589 Base-Backbone interact. energy: -0.142 local terms energy: -225.243578 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -60.275 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: 166 Temperature: 1.100000 Total energy: -625.261051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.261051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.261051 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -181.612 Base-Backbone interact. energy: -2.174 local terms energy: -199.731843 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -47.880 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -513.607199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.607199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.607199 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.503 local terms energy: -179.174430 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -32.003 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -384.395591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395591 (E_RNA) where: Base-Base interactions energy: -214.192 where: short stacking energy: -112.056 Base-Backbone interact. energy: -1.476 local terms energy: -168.727774 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -21.910 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -320.316940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.316940 (E_RNA) where: Base-Base interactions energy: -166.651 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.050 local terms energy: -153.615963 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -5.164 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -250.181628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.181628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.181628 (E_RNA) where: Base-Base interactions energy: -115.507 where: short stacking energy: -81.768 Base-Backbone interact. energy: -1.758 local terms energy: -132.917005 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 1.297 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -196.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.131155 (E_RNA) where: Base-Base interactions energy: -63.835 where: short stacking energy: -61.948 Base-Backbone interact. energy: 1.028 local terms energy: -133.323438 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: 7.958 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: 167 Temperature: 0.900000 Total energy: -757.704569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.704569 (E_RNA) where: Base-Base interactions energy: -498.407 where: short stacking energy: -247.345 Base-Backbone interact. energy: -0.242 local terms energy: -259.055355 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -74.619 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -752.068789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.068789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.068789 (E_RNA) where: Base-Base interactions energy: -518.434 where: short stacking energy: -222.655 Base-Backbone interact. energy: -0.881 local terms energy: -232.753447 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -64.536 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -714.980592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.980592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.980592 (E_RNA) where: Base-Base interactions energy: -487.830 where: short stacking energy: -204.153 Base-Backbone interact. energy: -0.848 local terms energy: -226.302132 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -60.461 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: 167 Temperature: 1.050000 Total energy: -676.562282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.562282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.562282 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.155 local terms energy: -218.604603 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -64.966 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: 167 Temperature: 1.100000 Total energy: -623.516809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.516809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.516809 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -170.718 Base-Backbone interact. energy: -2.793 local terms energy: -213.276285 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -49.958 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -494.574638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.574638 (E_RNA) where: Base-Base interactions energy: -304.517 where: short stacking energy: -147.180 Base-Backbone interact. energy: 1.320 local terms energy: -191.377048 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -369.402543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.402543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.402543 (E_RNA) where: Base-Base interactions energy: -225.411 where: short stacking energy: -101.211 Base-Backbone interact. energy: 1.997 local terms energy: -145.988411 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -22.161 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -281.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.504542 (E_RNA) where: Base-Base interactions energy: -144.495 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.644 local terms energy: -136.364727 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -5.614 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -233.670025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.670025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.670025 (E_RNA) where: Base-Base interactions energy: -88.863 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.138 local terms energy: -144.669056 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -11.290 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -198.956024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.956024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.956024 (E_RNA) where: Base-Base interactions energy: -76.623 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.928 local terms energy: -121.405414 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: 1.471 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: 168 Temperature: 0.900000 Total energy: -745.299509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.299509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.299509 (E_RNA) where: Base-Base interactions energy: -481.525 where: short stacking energy: -248.048 Base-Backbone interact. energy: -2.249 local terms energy: -261.526014 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -77.086 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -759.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.463377 (E_RNA) where: Base-Base interactions energy: -524.947 where: short stacking energy: -223.827 Base-Backbone interact. energy: 1.258 local terms energy: -235.773878 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -67.386 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -718.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.987532 (E_RNA) where: Base-Base interactions energy: -489.390 where: short stacking energy: -200.717 Base-Backbone interact. energy: -0.915 local terms energy: -228.682196 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -59.545 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: 168 Temperature: 1.050000 Total energy: -670.146671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.146671 (E_RNA) where: Base-Base interactions energy: -461.451 where: short stacking energy: -202.038 Base-Backbone interact. energy: -0.530 local terms energy: -208.165611 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -50.387 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: 168 Temperature: 1.100000 Total energy: -651.331938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.331938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.331938 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.258 local terms energy: -205.311851 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -46.359 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -496.351215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.351215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351215 (E_RNA) where: Base-Base interactions energy: -310.045 where: short stacking energy: -160.943 Base-Backbone interact. energy: -1.842 local terms energy: -184.464449 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -371.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388851 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -120.698 Base-Backbone interact. energy: 1.638 local terms energy: -165.994909 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.658 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -302.916169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.916169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.916169 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.276 local terms energy: -150.019521 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -2.490 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -226.418698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.418698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.418698 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -69.258 Base-Backbone interact. energy: -1.471 local terms energy: -140.208475 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -203.752315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.752315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.752315 (E_RNA) where: Base-Base interactions energy: -63.032 where: short stacking energy: -58.577 Base-Backbone interact. energy: 0.275 local terms energy: -140.995590 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -1.879 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: 169 Temperature: 0.900000 Total energy: -747.465009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.465009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.465009 (E_RNA) where: Base-Base interactions energy: -496.374 where: short stacking energy: -245.509 Base-Backbone interact. energy: -0.385 local terms energy: -250.706225 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -75.457 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -742.166904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.166904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.166904 (E_RNA) where: Base-Base interactions energy: -508.695 where: short stacking energy: -208.655 Base-Backbone interact. energy: -1.151 local terms energy: -232.320960 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -59.981 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -728.972258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.972258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972258 (E_RNA) where: Base-Base interactions energy: -494.232 where: short stacking energy: -204.796 Base-Backbone interact. energy: -0.570 local terms energy: -234.171048 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -60.322 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: 169 Temperature: 1.050000 Total energy: -648.922753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.922753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.922753 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -201.604 Base-Backbone interact. energy: 0.175 local terms energy: -203.395251 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -55.849 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: 169 Temperature: 1.100000 Total energy: -649.576834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.576834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.576834 (E_RNA) where: Base-Base interactions energy: -452.761 where: short stacking energy: -170.521 Base-Backbone interact. energy: -2.251 local terms energy: -194.564076 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.461 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -535.382473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.382473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.382473 (E_RNA) where: Base-Base interactions energy: -339.340 where: short stacking energy: -166.430 Base-Backbone interact. energy: 1.926 local terms energy: -197.968249 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -365.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.397767 (E_RNA) where: Base-Base interactions energy: -201.815 where: short stacking energy: -128.949 Base-Backbone interact. energy: 6.542 local terms energy: -170.124157 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -16.625 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -355.105904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.105904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.105904 (E_RNA) where: Base-Base interactions energy: -221.484 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.699 local terms energy: -132.922996 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -13.915 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -260.084348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.084348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.084348 (E_RNA) where: Base-Base interactions energy: -126.052 where: short stacking energy: -70.836 Base-Backbone interact. energy: -1.387 local terms energy: -132.645742 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -206.220587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.220587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.220587 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.017 local terms energy: -142.560558 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: 4.098 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: 170 Temperature: 0.900000 Total energy: -745.963846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.963846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.963846 (E_RNA) where: Base-Base interactions energy: -499.902 where: short stacking energy: -231.577 Base-Backbone interact. energy: 0.227 local terms energy: -246.288415 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -68.299 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -745.651789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.651789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.651789 (E_RNA) where: Base-Base interactions energy: -509.038 where: short stacking energy: -217.155 Base-Backbone interact. energy: -1.470 local terms energy: -235.144488 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -63.003 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -718.011753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.011753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.011753 (E_RNA) where: Base-Base interactions energy: -500.891 where: short stacking energy: -202.259 Base-Backbone interact. energy: -0.596 local terms energy: -216.524144 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -58.949 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: 170 Temperature: 1.050000 Total energy: -661.861657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.861657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.861657 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -199.591 Base-Backbone interact. energy: -0.135 local terms energy: -215.714804 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -56.175 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: 170 Temperature: 1.100000 Total energy: -642.851923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.851923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.851923 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.752 local terms energy: -201.454461 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -53.815 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -579.327569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327569 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -175.035 Base-Backbone interact. energy: -1.849 local terms energy: -206.499921 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -428.348164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.348164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.348164 (E_RNA) where: Base-Base interactions energy: -266.999 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.280 local terms energy: -161.069278 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -33.315 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -366.308996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.308996 (E_RNA) where: Base-Base interactions energy: -227.265 where: short stacking energy: -118.512 Base-Backbone interact. energy: -1.671 local terms energy: -137.372913 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -20.846 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -225.377609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.377609 (E_RNA) where: Base-Base interactions energy: -96.468 where: short stacking energy: -56.739 Base-Backbone interact. energy: -1.170 local terms energy: -127.740258 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -200.532734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.532734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.532734 (E_RNA) where: Base-Base interactions energy: -82.569 where: short stacking energy: -52.918 Base-Backbone interact. energy: 0.358 local terms energy: -118.322047 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: 8.091 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: 171 Temperature: 0.900000 Total energy: -730.892872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.892872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.892872 (E_RNA) where: Base-Base interactions energy: -494.872 where: short stacking energy: -211.645 Base-Backbone interact. energy: -0.850 local terms energy: -235.170698 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -745.149212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.149212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.149212 (E_RNA) where: Base-Base interactions energy: -496.107 where: short stacking energy: -212.660 Base-Backbone interact. energy: -1.921 local terms energy: -247.121411 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -67.101 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -698.649046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.649046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.649046 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -191.794 Base-Backbone interact. energy: -0.632 local terms energy: -227.204782 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -56.906 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: 171 Temperature: 1.050000 Total energy: -645.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.206923 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -178.643 Base-Backbone interact. energy: -1.515 local terms energy: -188.917054 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -42.495 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -635.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.926815 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -215.681 Base-Backbone interact. energy: 1.176 local terms energy: -202.192673 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -62.426 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -529.057841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057841 (E_RNA) where: Base-Base interactions energy: -333.440 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.484 local terms energy: -195.133678 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -414.603997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.603997 (E_RNA) where: Base-Base interactions energy: -247.791 where: short stacking energy: -113.229 Base-Backbone interact. energy: -0.863 local terms energy: -165.949581 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -24.937 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -413.732681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.732681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732681 (E_RNA) where: Base-Base interactions energy: -253.525 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.758 local terms energy: -159.450016 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -20.539 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: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -226.390215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.390215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.390215 (E_RNA) where: Base-Base interactions energy: -101.757 where: short stacking energy: -76.987 Base-Backbone interact. energy: 2.832 local terms energy: -127.465848 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -191.825553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.825553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825553 (E_RNA) where: Base-Base interactions energy: -57.484 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.789 local terms energy: -133.552821 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: 11.021 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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -747.054803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.054803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.054803 (E_RNA) where: Base-Base interactions energy: -514.363 where: short stacking energy: -210.325 Base-Backbone interact. energy: -1.399 local terms energy: -231.292871 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -61.891 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -743.253773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.253773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.253773 (E_RNA) where: Base-Base interactions energy: -503.576 where: short stacking energy: -228.953 Base-Backbone interact. energy: -0.227 local terms energy: -239.450875 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -69.398 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -701.767817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.767817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.767817 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -202.302 Base-Backbone interact. energy: -0.821 local terms energy: -206.377119 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -59.856 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: 172 Temperature: 1.050000 Total energy: -652.416719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.416719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.416719 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.957 local terms energy: -221.444280 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -52.169 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -625.674956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.674956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.674956 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -186.337 Base-Backbone interact. energy: -0.706 local terms energy: -212.515317 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -51.148 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -566.496969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496969 (E_RNA) where: Base-Base interactions energy: -356.344 where: short stacking energy: -157.185 Base-Backbone interact. energy: -2.089 local terms energy: -208.064544 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -48.238 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -407.803785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.803785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803785 (E_RNA) where: Base-Base interactions energy: -239.098 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.232 local terms energy: -168.474664 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -28.180 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -401.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.350736 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.234 local terms energy: -169.583401 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -24.295 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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -219.816584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.816584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.816584 (E_RNA) where: Base-Base interactions energy: -79.621 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.317 local terms energy: -139.877980 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: 0.305 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -201.670752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.670752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.670752 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -56.204 Base-Backbone interact. energy: 0.310 local terms energy: -112.902596 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: 5.860 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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -751.879215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.879215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.879215 (E_RNA) where: Base-Base interactions energy: -518.021 where: short stacking energy: -223.491 Base-Backbone interact. energy: -1.948 local terms energy: -231.910353 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -64.540 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -729.399960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.399960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.399960 (E_RNA) where: Base-Base interactions energy: -510.846 where: short stacking energy: -205.917 Base-Backbone interact. energy: -0.570 local terms energy: -217.983834 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -51.934 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -715.400925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.400925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.400925 (E_RNA) where: Base-Base interactions energy: -492.539 where: short stacking energy: -219.256 Base-Backbone interact. energy: -1.218 local terms energy: -221.643403 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -59.400 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: 173 Temperature: 1.050000 Total energy: -675.244606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.244606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.244606 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -214.569 Base-Backbone interact. energy: 0.161 local terms energy: -240.753999 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -62.159 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: 173 Temperature: 1.100000 Total energy: -652.757692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.757692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.757692 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -180.992 Base-Backbone interact. energy: -1.615 local terms energy: -210.113372 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -56.684 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -546.624615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624615 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.728 local terms energy: -193.907386 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -39.198 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -426.015993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.015993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015993 (E_RNA) where: Base-Base interactions energy: -250.115 where: short stacking energy: -135.065 Base-Backbone interact. energy: 1.361 local terms energy: -177.262389 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -29.684 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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -415.305728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.305728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.305728 (E_RNA) where: Base-Base interactions energy: -262.533 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.231 local terms energy: -152.541455 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -23.521 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -231.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.663313 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -75.013 Base-Backbone interact. energy: 2.898 local terms energy: -130.313654 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: 0.262 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -218.236385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.236385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.236385 (E_RNA) where: Base-Base interactions energy: -98.296 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.802 local terms energy: -119.138844 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: 10.425 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -763.829063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.829063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.829063 (E_RNA) where: Base-Base interactions energy: -519.739 where: short stacking energy: -215.370 Base-Backbone interact. energy: -0.212 local terms energy: -243.878128 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -65.620 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -747.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.503584 (E_RNA) where: Base-Base interactions energy: -513.907 where: short stacking energy: -217.778 Base-Backbone interact. energy: -2.233 local terms energy: -231.363289 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -61.693 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: 174 Temperature: 1.000000 Total energy: -698.173473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.173473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.173473 (E_RNA) where: Base-Base interactions energy: -469.483 where: short stacking energy: -233.769 Base-Backbone interact. energy: -1.230 local terms energy: -227.460140 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -60.147 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -720.700069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.700069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.700069 (E_RNA) where: Base-Base interactions energy: -489.858 where: short stacking energy: -208.041 Base-Backbone interact. energy: -1.010 local terms energy: -229.832227 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -59.392 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: 174 Temperature: 1.100000 Total energy: -640.416078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.416078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.416078 (E_RNA) where: Base-Base interactions energy: -457.857 where: short stacking energy: -190.144 Base-Backbone interact. energy: 0.921 local terms energy: -183.479877 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -53.490 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -524.672063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672063 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.134 local terms energy: -199.990612 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -456.564920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.564920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.564920 (E_RNA) where: Base-Base interactions energy: -281.956 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.991 local terms energy: -173.617352 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -396.499525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.499525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.499525 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -108.038 Base-Backbone interact. energy: -1.838 local terms energy: -180.898508 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -23.128 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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -231.433401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.433401 (E_RNA) where: Base-Base interactions energy: -88.569 where: short stacking energy: -75.329 Base-Backbone interact. energy: 2.242 local terms energy: -145.106306 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -206.287873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287873 (E_RNA) where: Base-Base interactions energy: -84.701 where: short stacking energy: -60.547 Base-Backbone interact. energy: 0.387 local terms energy: -121.973893 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 1.920 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -755.697400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.697400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.697400 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -218.911 Base-Backbone interact. energy: -0.872 local terms energy: -226.209977 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -60.251 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -743.687305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.687305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.687305 (E_RNA) where: Base-Base interactions energy: -504.835 where: short stacking energy: -221.071 Base-Backbone interact. energy: -0.995 local terms energy: -237.857397 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -66.370 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: 175 Temperature: 1.000000 Total energy: -701.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.006453 (E_RNA) where: Base-Base interactions energy: -464.550 where: short stacking energy: -238.078 Base-Backbone interact. energy: -1.352 local terms energy: -235.104471 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -65.829 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -681.536589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.536589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.536589 (E_RNA) where: Base-Base interactions energy: -461.712 where: short stacking energy: -190.864 Base-Backbone interact. energy: -0.268 local terms energy: -219.556231 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -62.104 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: 175 Temperature: 1.100000 Total energy: -629.861163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.861163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.861163 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -191.897 Base-Backbone interact. energy: -2.343 local terms energy: -217.600564 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -59.453 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -517.913417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.913417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.913417 (E_RNA) where: Base-Base interactions energy: -342.836 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.431 local terms energy: -174.645665 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -32.125 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: 175 Temperature: 1.200000 Total energy: -520.156420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156420 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -152.360 Base-Backbone interact. energy: -1.371 local terms energy: -185.590618 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.306 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -314.174276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.174276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.174276 (E_RNA) where: Base-Base interactions energy: -170.513 where: short stacking energy: -90.771 Base-Backbone interact. energy: -3.548 local terms energy: -140.114111 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -5.387 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -243.166347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.166347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.166347 (E_RNA) where: Base-Base interactions energy: -102.413 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.326 local terms energy: -140.427260 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -213.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.124352 (E_RNA) where: Base-Base interactions energy: -102.842 where: short stacking energy: -64.578 Base-Backbone interact. energy: 0.490 local terms energy: -110.772534 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: 3.554 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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -753.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.489217 (E_RNA) where: Base-Base interactions energy: -511.756 where: short stacking energy: -213.953 Base-Backbone interact. energy: -0.736 local terms energy: -240.997682 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -62.534 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -744.027361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.027361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.027361 (E_RNA) where: Base-Base interactions energy: -508.678 where: short stacking energy: -225.096 Base-Backbone interact. energy: -2.820 local terms energy: -232.529751 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -65.141 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -712.251858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.251858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.251858 (E_RNA) where: Base-Base interactions energy: -480.509 where: short stacking energy: -226.958 Base-Backbone interact. energy: -0.898 local terms energy: -230.844100 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -63.298 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: 176 Temperature: 1.050000 Total energy: -678.084484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.084484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.084484 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -202.265 Base-Backbone interact. energy: -0.160 local terms energy: -213.639403 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -55.539 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: 176 Temperature: 1.100000 Total energy: -603.410678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.410678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410678 (E_RNA) where: Base-Base interactions energy: -413.712 where: short stacking energy: -194.403 Base-Backbone interact. energy: -0.476 local terms energy: -189.222394 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -48.343 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -486.188475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188475 (E_RNA) where: Base-Base interactions energy: -292.750 where: short stacking energy: -137.032 Base-Backbone interact. energy: -1.478 local terms energy: -191.960540 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -38.004 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: 176 Temperature: 1.200000 Total energy: -522.660204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660204 (E_RNA) where: Base-Base interactions energy: -330.500 where: short stacking energy: -165.446 Base-Backbone interact. energy: -1.333 local terms energy: -190.827451 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -38.212 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -355.901900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.901900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.901900 (E_RNA) where: Base-Base interactions energy: -190.385 where: short stacking energy: -110.844 Base-Backbone interact. energy: 0.011 local terms energy: -165.528239 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -21.292 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -230.282094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.282094 (E_RNA) where: Base-Base interactions energy: -99.048 where: short stacking energy: -69.739 Base-Backbone interact. energy: -0.346 local terms energy: -130.888619 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: 1.478 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -233.092903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.092903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.092903 (E_RNA) where: Base-Base interactions energy: -107.638 where: short stacking energy: -76.884 Base-Backbone interact. energy: -2.491 local terms energy: -122.963871 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -8.480 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: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -756.348701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.348701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.348701 (E_RNA) where: Base-Base interactions energy: -513.804 where: short stacking energy: -213.623 Base-Backbone interact. energy: -0.999 local terms energy: -241.545430 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -63.004 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -734.588561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.588561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.588561 (E_RNA) where: Base-Base interactions energy: -492.978 where: short stacking energy: -219.913 Base-Backbone interact. energy: -1.534 local terms energy: -240.076652 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -64.038 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -715.679681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.679681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.679681 (E_RNA) where: Base-Base interactions energy: -481.383 where: short stacking energy: -219.539 Base-Backbone interact. energy: -1.055 local terms energy: -233.242391 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -69.747 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: 177 Temperature: 1.050000 Total energy: -664.912292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.912292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.912292 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -188.443 Base-Backbone interact. energy: -2.365 local terms energy: -222.282286 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -55.400 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -664.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.798857 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -214.765 Base-Backbone interact. energy: -0.290 local terms energy: -219.975489 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -66.408 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -517.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.009173 (E_RNA) where: Base-Base interactions energy: -327.141 where: short stacking energy: -165.408 Base-Backbone interact. energy: 1.953 local terms energy: -191.821509 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -452.782734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782734 (E_RNA) where: Base-Base interactions energy: -287.831 where: short stacking energy: -129.089 Base-Backbone interact. energy: -1.349 local terms energy: -163.602791 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -28.146 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -334.358748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.358748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358748 (E_RNA) where: Base-Base interactions energy: -187.612 where: short stacking energy: -103.063 Base-Backbone interact. energy: 0.573 local terms energy: -147.320078 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -9.349 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -287.373750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.373750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.373750 (E_RNA) where: Base-Base interactions energy: -167.701 where: short stacking energy: -102.131 Base-Backbone interact. energy: 0.978 local terms energy: -120.651421 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -10.096 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -186.714934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.714934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.714934 (E_RNA) where: Base-Base interactions energy: -68.146 where: short stacking energy: -50.640 Base-Backbone interact. energy: 0.467 local terms energy: -119.035871 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: 15.734 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -747.964052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.964052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.964052 (E_RNA) where: Base-Base interactions energy: -517.171 where: short stacking energy: -225.262 Base-Backbone interact. energy: -0.284 local terms energy: -230.508654 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -61.905 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -748.567255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.567255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.567255 (E_RNA) where: Base-Base interactions energy: -516.687 where: short stacking energy: -222.015 Base-Backbone interact. energy: -3.307 local terms energy: -228.572578 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -63.599 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -705.250563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.250563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.250563 (E_RNA) where: Base-Base interactions energy: -478.123 where: short stacking energy: -213.812 Base-Backbone interact. energy: -0.091 local terms energy: -227.037248 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -63.682 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: 178 Temperature: 1.050000 Total energy: -658.130028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.130028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.130028 (E_RNA) where: Base-Base interactions energy: -457.585 where: short stacking energy: -197.920 Base-Backbone interact. energy: -2.569 local terms energy: -197.975541 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.612 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -647.271286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.271286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.271286 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -206.597 Base-Backbone interact. energy: -0.343 local terms energy: -206.033778 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -59.055 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -556.991991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991991 (E_RNA) where: Base-Base interactions energy: -348.410 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.623 local terms energy: -207.958420 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -483.474678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.474678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.474678 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.721 local terms energy: -181.527391 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -33.872 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -335.222633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.222633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.222633 (E_RNA) where: Base-Base interactions energy: -183.641 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.994 local terms energy: -150.588092 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -12.755 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -266.647857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.647857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.647857 (E_RNA) where: Base-Base interactions energy: -119.143 where: short stacking energy: -64.265 Base-Backbone interact. energy: -1.349 local terms energy: -146.155679 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -1.431 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -216.738022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.738022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.738022 (E_RNA) where: Base-Base interactions energy: -92.967 where: short stacking energy: -92.773 Base-Backbone interact. energy: 0.134 local terms energy: -123.905166 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -5.077 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -762.519586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.519586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.519586 (E_RNA) where: Base-Base interactions energy: -521.836 where: short stacking energy: -230.519 Base-Backbone interact. energy: -0.257 local terms energy: -240.426170 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -74.264 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -746.398411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.398411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.398411 (E_RNA) where: Base-Base interactions energy: -515.818 where: short stacking energy: -220.955 Base-Backbone interact. energy: 3.420 local terms energy: -234.000950 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -61.334 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -704.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.355094 (E_RNA) where: Base-Base interactions energy: -481.672 where: short stacking energy: -209.785 Base-Backbone interact. energy: -1.177 local terms energy: -221.506111 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -64.343 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: 179 Temperature: 1.050000 Total energy: -668.990646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.990646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.990646 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -199.403 Base-Backbone interact. energy: -0.560 local terms energy: -227.011232 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -60.998 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: 179 Temperature: 1.100000 Total energy: -633.250448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.250448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.250448 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -186.756 Base-Backbone interact. energy: -2.590 local terms energy: -214.650066 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -50.942 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -553.878177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878177 (E_RNA) where: Base-Base interactions energy: -340.175 where: short stacking energy: -177.361 Base-Backbone interact. energy: -0.896 local terms energy: -212.807274 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -495.220515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.220515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.220515 (E_RNA) where: Base-Base interactions energy: -311.493 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.279 local terms energy: -183.448575 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -40.387 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -350.694009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.694009 (E_RNA) where: Base-Base interactions energy: -197.848 where: short stacking energy: -101.792 Base-Backbone interact. energy: -1.017 local terms energy: -151.829030 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -8.562 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -267.419313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.419313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419313 (E_RNA) where: Base-Base interactions energy: -126.261 where: short stacking energy: -83.721 Base-Backbone interact. energy: 1.956 local terms energy: -143.114610 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -1.020 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -206.677677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.677677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.677677 (E_RNA) where: Base-Base interactions energy: -77.927 where: short stacking energy: -60.078 Base-Backbone interact. energy: 1.127 local terms energy: -129.877884 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: 1.164 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -756.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.269723 (E_RNA) where: Base-Base interactions energy: -515.026 where: short stacking energy: -233.473 Base-Backbone interact. energy: -0.793 local terms energy: -240.451241 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -68.614 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -740.142302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.142302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.142302 (E_RNA) where: Base-Base interactions energy: -511.635 where: short stacking energy: -210.042 Base-Backbone interact. energy: -1.087 local terms energy: -227.419737 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -55.488 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -705.420337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.420337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.420337 (E_RNA) where: Base-Base interactions energy: -467.926 where: short stacking energy: -207.056 Base-Backbone interact. energy: 2.712 local terms energy: -240.207032 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -62.414 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: 180 Temperature: 1.050000 Total energy: -673.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.072494 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -216.012 Base-Backbone interact. energy: -0.705 local terms energy: -226.594288 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -64.671 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -572.383881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383881 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -162.693 Base-Backbone interact. energy: 0.282 local terms energy: -211.741896 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -46.302 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -626.672710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.672710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.672710 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -188.121 Base-Backbone interact. energy: -1.213 local terms energy: -192.410178 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.470 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -376.391212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.391212 (E_RNA) where: Base-Base interactions energy: -203.390 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.566 local terms energy: -172.435576 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -7.264 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -431.544780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.544780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544780 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -122.426 Base-Backbone interact. energy: -1.158 local terms energy: -164.075643 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -33.373 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -214.329121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.329121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.329121 (E_RNA) where: Base-Base interactions energy: -71.756 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.619 local terms energy: -141.954646 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -242.655719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.655719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.655719 (E_RNA) where: Base-Base interactions energy: -102.856 where: short stacking energy: -68.006 Base-Backbone interact. energy: 1.044 local terms energy: -140.842968 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -743.156946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.156946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.156946 (E_RNA) where: Base-Base interactions energy: -513.794 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.345 local terms energy: -229.017674 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -52.099 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -745.087369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.087369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.087369 (E_RNA) where: Base-Base interactions energy: -499.417 where: short stacking energy: -229.873 Base-Backbone interact. energy: -0.397 local terms energy: -245.273325 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -69.320 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -717.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.556777 (E_RNA) where: Base-Base interactions energy: -506.188 where: short stacking energy: -205.172 Base-Backbone interact. energy: -2.660 local terms energy: -208.709086 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -60.677 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: 181 Temperature: 1.050000 Total energy: -662.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.204782 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -209.260 Base-Backbone interact. energy: -1.917 local terms energy: -226.221936 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -55.811 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -561.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244587 (E_RNA) where: Base-Base interactions energy: -358.932 where: short stacking energy: -164.557 Base-Backbone interact. energy: -1.013 local terms energy: -201.299987 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -45.624 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -620.076810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.076810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.076810 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -191.557 Base-Backbone interact. energy: -1.781 local terms energy: -192.201815 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -54.567 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -341.356885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.356885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.356885 (E_RNA) where: Base-Base interactions energy: -187.504 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.063 local terms energy: -153.790275 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -16.881 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -392.936531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.936531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.936531 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.187 local terms energy: -165.646021 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -14.140 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -221.671997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.671997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.671997 (E_RNA) where: Base-Base interactions energy: -80.074 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.373 local terms energy: -141.225129 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -250.424825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.424825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.424825 (E_RNA) where: Base-Base interactions energy: -113.536 where: short stacking energy: -71.028 Base-Backbone interact. energy: 0.008 local terms energy: -136.897287 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -9.887 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: 182 Temperature: 0.900000 Total energy: -759.066568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.066568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.066568 (E_RNA) where: Base-Base interactions energy: -512.198 where: short stacking energy: -234.911 Base-Backbone interact. energy: -3.319 local terms energy: -243.549443 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -70.926 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -740.954800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.954800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.954800 (E_RNA) where: Base-Base interactions energy: -502.495 where: short stacking energy: -226.866 Base-Backbone interact. energy: -0.350 local terms energy: -238.109757 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -67.133 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -722.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.251081 (E_RNA) where: Base-Base interactions energy: -493.754 where: short stacking energy: -225.390 Base-Backbone interact. energy: -4.083 local terms energy: -224.414257 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -54.931 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: 182 Temperature: 1.050000 Total energy: -659.411468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.411468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.411468 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -214.951 Base-Backbone interact. energy: -0.151 local terms energy: -221.906075 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -63.104 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: 182 Temperature: 1.100000 Total energy: -627.775671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.775671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.775671 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -173.664 Base-Backbone interact. energy: 0.216 local terms energy: -213.807469 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -46.503 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -570.665569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665569 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.886 local terms energy: -196.622770 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -378.092495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.092495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.092495 (E_RNA) where: Base-Base interactions energy: -206.395 where: short stacking energy: -125.593 Base-Backbone interact. energy: 2.846 local terms energy: -174.542867 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -22.743 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -311.391131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.391131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.391131 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.124 local terms energy: -156.368888 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -10.103 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -231.980712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.980712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.980712 (E_RNA) where: Base-Base interactions energy: -95.046 where: short stacking energy: -68.621 Base-Backbone interact. energy: 1.208 local terms energy: -138.142740 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -3.508 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -198.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.183919 (E_RNA) where: Base-Base interactions energy: -56.025 where: short stacking energy: -48.428 Base-Backbone interact. energy: 3.759 local terms energy: -145.917823 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: 4.223 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: 183 Temperature: 0.900000 Total energy: -753.492359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.492359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.492359 (E_RNA) where: Base-Base interactions energy: -514.383 where: short stacking energy: -228.707 Base-Backbone interact. energy: -0.388 local terms energy: -238.721894 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -65.388 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -743.680532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.680532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.680532 (E_RNA) where: Base-Base interactions energy: -504.118 where: short stacking energy: -215.176 Base-Backbone interact. energy: 0.764 local terms energy: -240.325590 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -66.829 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -712.148181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.148181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.148181 (E_RNA) where: Base-Base interactions energy: -483.340 where: short stacking energy: -212.638 Base-Backbone interact. energy: -3.461 local terms energy: -225.347131 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -52.748 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: 183 Temperature: 1.050000 Total energy: -677.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.024783 (E_RNA) where: Base-Base interactions energy: -455.199 where: short stacking energy: -207.504 Base-Backbone interact. energy: -0.785 local terms energy: -221.041439 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -58.151 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: 183 Temperature: 1.100000 Total energy: -625.600683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.600683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600683 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -177.991 Base-Backbone interact. energy: -2.429 local terms energy: -196.332721 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -40.646 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -562.417966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417966 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.443 local terms energy: -205.524374 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -48.578 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -403.706637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.706637 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -127.651 Base-Backbone interact. energy: -0.750 local terms energy: -162.063797 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -23.951 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -292.533473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533473 (E_RNA) where: Base-Base interactions energy: -151.839 where: short stacking energy: -91.110 Base-Backbone interact. energy: -1.679 local terms energy: -139.014721 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -7.204 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -216.640827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.640827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.640827 (E_RNA) where: Base-Base interactions energy: -82.700 where: short stacking energy: -57.005 Base-Backbone interact. energy: 0.074 local terms energy: -134.014476 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: 1.542 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -188.585130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.585130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.585130 (E_RNA) where: Base-Base interactions energy: -75.716 where: short stacking energy: -51.289 Base-Backbone interact. energy: 0.375 local terms energy: -113.244708 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: 8.313 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -744.794602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.794602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.794602 (E_RNA) where: Base-Base interactions energy: -506.117 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.166 local terms energy: -238.511447 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -64.040 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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -767.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.527507 (E_RNA) where: Base-Base interactions energy: -506.919 where: short stacking energy: -235.217 Base-Backbone interact. energy: -0.799 local terms energy: -259.809977 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -69.832 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -698.150862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.150862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.150862 (E_RNA) where: Base-Base interactions energy: -473.050 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.643 local terms energy: -224.457659 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -55.300 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: 184 Temperature: 1.050000 Total energy: -687.058383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.058383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.058383 (E_RNA) where: Base-Base interactions energy: -459.801 where: short stacking energy: -205.122 Base-Backbone interact. energy: -0.340 local terms energy: -226.916946 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -57.650 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: 184 Temperature: 1.100000 Total energy: -630.787858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.787858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.787858 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -186.665 Base-Backbone interact. energy: -1.636 local terms energy: -203.570267 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -47.162 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -507.618769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.618769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.618769 (E_RNA) where: Base-Base interactions energy: -332.808 where: short stacking energy: -148.991 Base-Backbone interact. energy: -1.226 local terms energy: -173.584709 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -406.439810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.439810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.439810 (E_RNA) where: Base-Base interactions energy: -256.062 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.782 local terms energy: -149.595675 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -20.522 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -284.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.336092 (E_RNA) where: Base-Base interactions energy: -142.848 where: short stacking energy: -85.368 Base-Backbone interact. energy: 0.509 local terms energy: -141.997830 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -4.090 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -240.011727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.011727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.011727 (E_RNA) where: Base-Base interactions energy: -112.930 where: short stacking energy: -77.535 Base-Backbone interact. energy: -1.472 local terms energy: -125.610425 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: 6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -207.489794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.489794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.489794 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -55.226 Base-Backbone interact. energy: 0.257 local terms energy: -134.930245 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: 7.211 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -732.666678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.666678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.666678 (E_RNA) where: Base-Base interactions energy: -510.812 where: short stacking energy: -220.921 Base-Backbone interact. energy: -2.014 local terms energy: -219.840007 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -60.399 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -742.678442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.678442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.678442 (E_RNA) where: Base-Base interactions energy: -499.471 where: short stacking energy: -222.826 Base-Backbone interact. energy: -1.340 local terms energy: -241.866960 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -67.429 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -701.642257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.642257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.642257 (E_RNA) where: Base-Base interactions energy: -476.739 where: short stacking energy: -202.993 Base-Backbone interact. energy: 0.646 local terms energy: -225.549196 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -60.503 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: 185 Temperature: 1.050000 Total energy: -669.081632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.081632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.081632 (E_RNA) where: Base-Base interactions energy: -450.138 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.199 local terms energy: -218.744359 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -52.670 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: 185 Temperature: 1.100000 Total energy: -618.413196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.413196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.413196 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -179.802 Base-Backbone interact. energy: 1.961 local terms energy: -210.451569 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -52.487 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -480.055356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.055356 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.902 local terms energy: -164.338410 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -420.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.895993 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -130.620 Base-Backbone interact. energy: -1.718 local terms energy: -171.711169 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -24.529 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -275.934602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.934602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.934602 (E_RNA) where: Base-Base interactions energy: -129.874 where: short stacking energy: -83.918 Base-Backbone interact. energy: -1.216 local terms energy: -144.845159 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -6.472 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -224.868443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.868443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.868443 (E_RNA) where: Base-Base interactions energy: -93.568 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.103 local terms energy: -131.197935 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -207.535076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.535076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.535076 (E_RNA) where: Base-Base interactions energy: -79.974 where: short stacking energy: -65.502 Base-Backbone interact. energy: 3.138 local terms energy: -130.699516 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: 2.630 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: 186 Temperature: 0.900000 Total energy: -770.975878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.975878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.975878 (E_RNA) where: Base-Base interactions energy: -530.524 where: short stacking energy: -228.937 Base-Backbone interact. energy: 0.346 local terms energy: -240.797492 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -70.163 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -738.952903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.952903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.952903 (E_RNA) where: Base-Base interactions energy: -492.538 where: short stacking energy: -206.869 Base-Backbone interact. energy: -0.625 local terms energy: -245.790199 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -63.021 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -750.292130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.292130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.292130 (E_RNA) where: Base-Base interactions energy: -513.585 where: short stacking energy: -223.142 Base-Backbone interact. energy: -2.946 local terms energy: -233.762053 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -68.665 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: 186 Temperature: 1.050000 Total energy: -663.585198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.585198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.585198 (E_RNA) where: Base-Base interactions energy: -459.108 where: short stacking energy: -218.853 Base-Backbone interact. energy: -0.502 local terms energy: -203.975075 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -64.140 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: 186 Temperature: 1.100000 Total energy: -615.270905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.270905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.270905 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -160.718 Base-Backbone interact. energy: 0.677 local terms energy: -192.899750 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.150 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -522.061171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061171 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -140.072 Base-Backbone interact. energy: 0.346 local terms energy: -185.930381 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -28.578 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -406.205696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.205696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.205696 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -135.760 Base-Backbone interact. energy: -1.093 local terms energy: -162.416807 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -27.310 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -287.132918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.132918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.132918 (E_RNA) where: Base-Base interactions energy: -145.320 where: short stacking energy: -88.629 Base-Backbone interact. energy: 2.118 local terms energy: -143.930877 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -8.016 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -231.181963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.181963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.181963 (E_RNA) where: Base-Base interactions energy: -89.064 where: short stacking energy: -75.566 Base-Backbone interact. energy: -0.718 local terms energy: -141.400207 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: 2.284 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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -220.035266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.035266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.035266 (E_RNA) where: Base-Base interactions energy: -100.260 where: short stacking energy: -42.529 Base-Backbone interact. energy: -0.532 local terms energy: -119.242768 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -769.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.918770 (E_RNA) where: Base-Base interactions energy: -533.173 where: short stacking energy: -250.210 Base-Backbone interact. energy: -0.822 local terms energy: -235.923880 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -70.111 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -756.612751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.612751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.612751 (E_RNA) where: Base-Base interactions energy: -514.330 where: short stacking energy: -219.497 Base-Backbone interact. energy: -0.237 local terms energy: -242.045266 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -66.756 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -704.702530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.702530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.702530 (E_RNA) where: Base-Base interactions energy: -491.359 where: short stacking energy: -220.869 Base-Backbone interact. energy: -1.566 local terms energy: -211.777108 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -61.460 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: 187 Temperature: 1.050000 Total energy: -660.207886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.207886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.207886 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -206.251 Base-Backbone interact. energy: -0.585 local terms energy: -221.496345 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -59.751 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -657.133969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.133969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.133969 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -204.100 Base-Backbone interact. energy: -0.788 local terms energy: -210.729982 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -55.942 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -535.523555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523555 (E_RNA) where: Base-Base interactions energy: -344.388 where: short stacking energy: -171.374 Base-Backbone interact. energy: -1.247 local terms energy: -189.888529 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -438.121939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.121939 (E_RNA) where: Base-Base interactions energy: -265.011 where: short stacking energy: -129.070 Base-Backbone interact. energy: -1.453 local terms energy: -171.657996 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -30.305 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -277.254880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.254880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.254880 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.518 local terms energy: -158.106411 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -6.863 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -212.701989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.701989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.701989 (E_RNA) where: Base-Base interactions energy: -90.881 where: short stacking energy: -57.712 Base-Backbone interact. energy: 0.127 local terms energy: -121.947355 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: 5.711 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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -228.105382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.105382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.105382 (E_RNA) where: Base-Base interactions energy: -98.162 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.856 local terms energy: -129.087085 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -0.697 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: 188 Temperature: 0.900000 Total energy: -773.032138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.032138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.032138 (E_RNA) where: Base-Base interactions energy: -524.039 where: short stacking energy: -238.657 Base-Backbone interact. energy: -1.199 local terms energy: -247.794391 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -70.661 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -758.597255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.597255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.597255 (E_RNA) where: Base-Base interactions energy: -515.816 where: short stacking energy: -224.289 Base-Backbone interact. energy: -1.125 local terms energy: -241.656097 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -70.347 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -728.048821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.048821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.048821 (E_RNA) where: Base-Base interactions energy: -501.887 where: short stacking energy: -226.594 Base-Backbone interact. energy: -1.594 local terms energy: -224.568310 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -61.167 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -692.845981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.845981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.845981 (E_RNA) where: Base-Base interactions energy: -467.159 where: short stacking energy: -197.344 Base-Backbone interact. energy: -0.699 local terms energy: -224.987060 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -54.631 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -663.094601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.094601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.094601 (E_RNA) where: Base-Base interactions energy: -458.533 where: short stacking energy: -197.099 Base-Backbone interact. energy: -1.151 local terms energy: -203.410830 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -52.668 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -509.714285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714285 (E_RNA) where: Base-Base interactions energy: -320.567 where: short stacking energy: -152.246 Base-Backbone interact. energy: 0.374 local terms energy: -189.521464 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -416.940427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.940427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.940427 (E_RNA) where: Base-Base interactions energy: -253.976 where: short stacking energy: -129.763 Base-Backbone interact. energy: 2.551 local terms energy: -165.515511 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -25.707 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -278.702317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702317 (E_RNA) where: Base-Base interactions energy: -127.635 where: short stacking energy: -76.539 Base-Backbone interact. energy: 4.094 local terms energy: -155.161644 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -7.511 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -208.525417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.525417 (E_RNA) where: Base-Base interactions energy: -69.732 where: short stacking energy: -57.859 Base-Backbone interact. energy: -1.324 local terms energy: -137.468577 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: 1.690 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -204.043331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.043331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.043331 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.657 local terms energy: -128.345366 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: 3.895 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: 189 Temperature: 0.900000 Total energy: -767.896334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.896334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.896334 (E_RNA) where: Base-Base interactions energy: -533.251 where: short stacking energy: -227.728 Base-Backbone interact. energy: -0.852 local terms energy: -233.793208 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -64.603 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -737.723356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.723356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.723356 (E_RNA) where: Base-Base interactions energy: -492.505 where: short stacking energy: -218.583 Base-Backbone interact. energy: -3.774 local terms energy: -241.444572 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -61.730 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -736.630302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.630302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.630302 (E_RNA) where: Base-Base interactions energy: -488.969 where: short stacking energy: -211.660 Base-Backbone interact. energy: -0.920 local terms energy: -246.742199 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -68.747 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: 189 Temperature: 1.050000 Total energy: -695.580741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.580741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.580741 (E_RNA) where: Base-Base interactions energy: -489.240 where: short stacking energy: -220.015 Base-Backbone interact. energy: -0.358 local terms energy: -205.982710 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -53.919 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: 189 Temperature: 1.100000 Total energy: -663.448477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.448477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.448477 (E_RNA) where: Base-Base interactions energy: -461.897 where: short stacking energy: -181.550 Base-Backbone interact. energy: -0.796 local terms energy: -200.755088 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -41.530 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -556.137112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137112 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -153.606 Base-Backbone interact. energy: -1.039 local terms energy: -181.404482 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -28.492 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -427.190434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.190434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.190434 (E_RNA) where: Base-Base interactions energy: -242.416 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.302 local terms energy: -184.472410 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -26.408 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: 189 Temperature: 1.250000 Total energy: -268.717412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.717412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.717412 (E_RNA) where: Base-Base interactions energy: -130.588 where: short stacking energy: -73.539 Base-Backbone interact. energy: 0.099 local terms energy: -138.227642 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -4.077 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: 189 Temperature: 1.300000 Total energy: -275.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.713957 (E_RNA) where: Base-Base interactions energy: -131.032 where: short stacking energy: -77.263 Base-Backbone interact. energy: 0.107 local terms energy: -144.788262 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -1.841 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -205.107264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107264 (E_RNA) where: Base-Base interactions energy: -73.658 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.028 local terms energy: -131.421143 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -2.444 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: 190 Temperature: 0.900000 Total energy: -762.664867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.664867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.664867 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -232.902 Base-Backbone interact. energy: -0.657 local terms energy: -241.797491 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -69.795 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -733.504998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.504998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.504998 (E_RNA) where: Base-Base interactions energy: -497.478 where: short stacking energy: -201.552 Base-Backbone interact. energy: -3.666 local terms energy: -232.361286 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -62.843 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: 190 Temperature: 1.000000 Total energy: -686.421116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.421116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.421116 (E_RNA) where: Base-Base interactions energy: -453.401 where: short stacking energy: -207.929 Base-Backbone interact. energy: -1.986 local terms energy: -231.033712 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -54.765 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -710.984996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.984996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.984996 (E_RNA) where: Base-Base interactions energy: -491.170 where: short stacking energy: -202.133 Base-Backbone interact. energy: -3.840 local terms energy: -215.974758 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -55.099 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: 190 Temperature: 1.100000 Total energy: -668.569322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.569322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.569322 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -190.605 Base-Backbone interact. energy: -0.404 local terms energy: -199.301019 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -56.164 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -531.349291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.349291 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.341 local terms energy: -195.850132 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -451.080256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.080256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.080256 (E_RNA) where: Base-Base interactions energy: -273.621 where: short stacking energy: -145.920 Base-Backbone interact. energy: -1.176 local terms energy: -176.282534 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -35.744 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: 190 Temperature: 1.250000 Total energy: -293.543891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.543891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.543891 (E_RNA) where: Base-Base interactions energy: -153.362 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.832 local terms energy: -139.350133 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -8.475 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: 190 Temperature: 1.300000 Total energy: -294.844948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.844948 (E_RNA) where: Base-Base interactions energy: -150.738 where: short stacking energy: -91.655 Base-Backbone interact. energy: -1.158 local terms energy: -142.948960 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -14.023 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -206.920089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.920089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.920089 (E_RNA) where: Base-Base interactions energy: -64.453 where: short stacking energy: -58.001 Base-Backbone interact. energy: 2.069 local terms energy: -144.536599 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: 4.322 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: 191 Temperature: 0.900000 Total energy: -772.585747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.585747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.585747 (E_RNA) where: Base-Base interactions energy: -527.987 where: short stacking energy: -236.809 Base-Backbone interact. energy: -0.676 local terms energy: -243.922853 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -71.017 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -752.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.023445 (E_RNA) where: Base-Base interactions energy: -519.419 where: short stacking energy: -223.613 Base-Backbone interact. energy: -2.264 local terms energy: -230.340946 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -60.007 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: 191 Temperature: 1.000000 Total energy: -670.218873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.218873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.218873 (E_RNA) where: Base-Base interactions energy: -458.168 where: short stacking energy: -206.008 Base-Backbone interact. energy: -2.048 local terms energy: -210.002753 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -47.965 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -700.957107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.957107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.957107 (E_RNA) where: Base-Base interactions energy: -459.010 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.988 local terms energy: -240.959462 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -61.763 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: 191 Temperature: 1.100000 Total energy: -672.551129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.551129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.551129 (E_RNA) where: Base-Base interactions energy: -453.354 where: short stacking energy: -198.433 Base-Backbone interact. energy: -0.634 local terms energy: -218.563433 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -59.630 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -530.153427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.153427 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -168.137 Base-Backbone interact. energy: 0.221 local terms energy: -188.340815 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -39.323 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -460.231374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231374 (E_RNA) where: Base-Base interactions energy: -286.949 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.004 local terms energy: -173.277863 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -32.349 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -320.652276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.652276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.652276 (E_RNA) where: Base-Base interactions energy: -173.772 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.727 local terms energy: -146.153400 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -7.833 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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -254.918122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.918122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.918122 (E_RNA) where: Base-Base interactions energy: -125.575 where: short stacking energy: -60.143 Base-Backbone interact. energy: -1.283 local terms energy: -128.059555 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -2.839 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -210.715921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.715921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.715921 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.874 local terms energy: -142.796111 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -4.010 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: 192 Temperature: 0.900000 Total energy: -753.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.435991 (E_RNA) where: Base-Base interactions energy: -500.051 where: short stacking energy: -235.071 Base-Backbone interact. energy: -0.497 local terms energy: -252.887469 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -72.771 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -743.886764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.886764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.886764 (E_RNA) where: Base-Base interactions energy: -510.625 where: short stacking energy: -214.646 Base-Backbone interact. energy: -1.908 local terms energy: -231.353619 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -60.802 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -700.662304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.662304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.662304 (E_RNA) where: Base-Base interactions energy: -464.109 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.372 local terms energy: -236.181251 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -59.854 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: 192 Temperature: 1.050000 Total energy: -666.491144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.491144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.491144 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -210.421 Base-Backbone interact. energy: -1.858 local terms energy: -206.371690 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -57.709 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: 192 Temperature: 1.100000 Total energy: -636.312370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.312370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.312370 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -203.894 Base-Backbone interact. energy: -0.952 local terms energy: -219.903682 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -52.404 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -520.645007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645007 (E_RNA) where: Base-Base interactions energy: -334.169 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.417 local terms energy: -186.059421 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -497.948445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.948445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948445 (E_RNA) where: Base-Base interactions energy: -300.124 where: short stacking energy: -170.017 Base-Backbone interact. energy: -2.520 local terms energy: -195.304560 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -45.105 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -288.480748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.480748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.480748 (E_RNA) where: Base-Base interactions energy: -127.698 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.379 local terms energy: -160.403097 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -13.822 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -210.894430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.894430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.894430 (E_RNA) where: Base-Base interactions energy: -77.729 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.653 local terms energy: -132.512320 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -191.269093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.269093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.269093 (E_RNA) where: Base-Base interactions energy: -69.195 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.714 local terms energy: -121.360380 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: 5.627 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: 193 Temperature: 0.900000 Total energy: -727.626483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.626483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.626483 (E_RNA) where: Base-Base interactions energy: -487.108 where: short stacking energy: -226.408 Base-Backbone interact. energy: -0.571 local terms energy: -239.947058 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -69.623 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -763.672329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.672329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.672329 (E_RNA) where: Base-Base interactions energy: -527.538 where: short stacking energy: -227.479 Base-Backbone interact. energy: -1.091 local terms energy: -235.043865 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -64.064 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -733.492485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.492485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.492485 (E_RNA) where: Base-Base interactions energy: -492.241 where: short stacking energy: -213.300 Base-Backbone interact. energy: -0.255 local terms energy: -240.996327 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -72.905 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: 193 Temperature: 1.050000 Total energy: -649.929171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.929171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.929171 (E_RNA) where: Base-Base interactions energy: -452.282 where: short stacking energy: -194.242 Base-Backbone interact. energy: -0.337 local terms energy: -197.309662 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -54.340 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: 193 Temperature: 1.100000 Total energy: -580.087023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087023 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -196.849 Base-Backbone interact. energy: -0.455 local terms energy: -200.995183 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -44.374 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -527.301917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.301917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301917 (E_RNA) where: Base-Base interactions energy: -343.220 where: short stacking energy: -148.272 Base-Backbone interact. energy: 2.113 local terms energy: -186.194475 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -475.387817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.387817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.387817 (E_RNA) where: Base-Base interactions energy: -290.093 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.473 local terms energy: -184.822191 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -34.146 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -282.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.835781 (E_RNA) where: Base-Base interactions energy: -122.916 where: short stacking energy: -75.889 Base-Backbone interact. energy: -1.343 local terms energy: -158.576746 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -246.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.056437 (E_RNA) where: Base-Base interactions energy: -110.452 where: short stacking energy: -79.899 Base-Backbone interact. energy: -0.665 local terms energy: -134.939386 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -213.323747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.323747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.323747 (E_RNA) where: Base-Base interactions energy: -88.117 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.741 local terms energy: -124.466658 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 5.150 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -760.299158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.299158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.299158 (E_RNA) where: Base-Base interactions energy: -518.733 where: short stacking energy: -231.482 Base-Backbone interact. energy: -0.887 local terms energy: -240.678897 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -64.461 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -718.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.735040 (E_RNA) where: Base-Base interactions energy: -475.319 where: short stacking energy: -212.792 Base-Backbone interact. energy: -1.080 local terms energy: -242.335185 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -69.417 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: 194 Temperature: 1.000000 Total energy: -676.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.477520 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -203.339 Base-Backbone interact. energy: -1.916 local terms energy: -236.100403 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -59.410 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -705.940532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.940532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.940532 (E_RNA) where: Base-Base interactions energy: -486.299 where: short stacking energy: -188.511 Base-Backbone interact. energy: 2.355 local terms energy: -221.996531 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -55.617 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: 194 Temperature: 1.100000 Total energy: -583.399380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399380 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -172.727 Base-Backbone interact. energy: 0.533 local terms energy: -201.475589 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -46.045 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -542.450895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450895 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.837 local terms energy: -190.224753 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -418.316747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.316747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.316747 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.997 local terms energy: -157.864572 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -22.572 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -284.593785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.593785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.593785 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.197 local terms energy: -133.365269 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: 1.740 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -227.685983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.685983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.685983 (E_RNA) where: Base-Base interactions energy: -91.878 where: short stacking energy: -60.550 Base-Backbone interact. energy: 0.079 local terms energy: -135.886967 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -0.203 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -201.074612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074612 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.845 local terms energy: -131.991560 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: 2.815 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -770.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.330806 (E_RNA) where: Base-Base interactions energy: -530.649 where: short stacking energy: -220.134 Base-Backbone interact. energy: -0.237 local terms energy: -239.444470 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -68.008 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -734.157597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.157597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.157597 (E_RNA) where: Base-Base interactions energy: -487.055 where: short stacking energy: -220.805 Base-Backbone interact. energy: -2.054 local terms energy: -245.048661 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -689.849938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.849938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.849938 (E_RNA) where: Base-Base interactions energy: -463.594 where: short stacking energy: -223.404 Base-Backbone interact. energy: -0.452 local terms energy: -225.803038 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -62.992 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: 195 Temperature: 1.050000 Total energy: -577.538238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538238 (E_RNA) where: Base-Base interactions energy: -388.037 where: short stacking energy: -182.699 Base-Backbone interact. energy: -0.673 local terms energy: -188.827753 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -38.423 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -645.966276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.966276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.966276 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -181.583 Base-Backbone interact. energy: 0.779 local terms energy: -215.553504 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -58.247 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -549.391388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391388 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -156.969 Base-Backbone interact. energy: 0.213 local terms energy: -183.495600 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -442.800447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.800447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.800447 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.384 local terms energy: -168.912644 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.872 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -279.421651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.421651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421651 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -83.994 Base-Backbone interact. energy: 3.210 local terms energy: -157.810020 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -5.806 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: 195 Temperature: 1.300000 Total energy: -257.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.833536 (E_RNA) where: Base-Base interactions energy: -107.075 where: short stacking energy: -74.110 Base-Backbone interact. energy: -1.667 local terms energy: -149.091167 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -205.331534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.331534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.331534 (E_RNA) where: Base-Base interactions energy: -68.891 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.811 local terms energy: -135.629298 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -3.535 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: 196 Temperature: 0.900000 Total energy: -766.857391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.857391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.857391 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -237.263 Base-Backbone interact. energy: -0.097 local terms energy: -242.694278 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -74.204 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -730.496877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.496877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.496877 (E_RNA) where: Base-Base interactions energy: -495.738 where: short stacking energy: -223.419 Base-Backbone interact. energy: -1.739 local terms energy: -233.020332 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -69.599 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: 196 Temperature: 1.000000 Total energy: -689.209027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.209027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.209027 (E_RNA) where: Base-Base interactions energy: -468.472 where: short stacking energy: -216.889 Base-Backbone interact. energy: -0.134 local terms energy: -220.603094 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -57.131 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: 196 Temperature: 1.050000 Total energy: -601.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114000 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -182.643 Base-Backbone interact. energy: -0.688 local terms energy: -213.356288 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -49.574 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -655.417017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.417017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.417017 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -186.147 Base-Backbone interact. energy: 0.061 local terms energy: -221.908856 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -57.271 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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -590.035063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035063 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -179.168 Base-Backbone interact. energy: -0.780 local terms energy: -196.323093 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -472.003214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.003214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.003214 (E_RNA) where: Base-Base interactions energy: -293.027 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.760 local terms energy: -178.215398 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -32.028 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -300.897001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.897001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.897001 (E_RNA) where: Base-Base interactions energy: -148.884 where: short stacking energy: -79.050 Base-Backbone interact. energy: -1.647 local terms energy: -150.366398 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: 2.203 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -207.456522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456522 (E_RNA) where: Base-Base interactions energy: -88.553 where: short stacking energy: -67.523 Base-Backbone interact. energy: 1.097 local terms energy: -120.000917 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -227.193178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.193178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.193178 (E_RNA) where: Base-Base interactions energy: -95.123 where: short stacking energy: -64.660 Base-Backbone interact. energy: 0.053 local terms energy: -132.123330 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -782.080338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.080338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.080338 (E_RNA) where: Base-Base interactions energy: -528.894 where: short stacking energy: -246.460 Base-Backbone interact. energy: -0.795 local terms energy: -252.391597 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -78.503 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -744.563677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.563677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.563677 (E_RNA) where: Base-Base interactions energy: -504.108 where: short stacking energy: -219.051 Base-Backbone interact. energy: -0.235 local terms energy: -240.220539 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -704.392372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.392372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.392372 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -214.135 Base-Backbone interact. energy: -0.920 local terms energy: -248.306086 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -68.733 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -674.932195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.932195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.932195 (E_RNA) where: Base-Base interactions energy: -460.171 where: short stacking energy: -192.301 Base-Backbone interact. energy: -0.441 local terms energy: -214.320425 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -51.877 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -570.912414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912414 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -172.982 Base-Backbone interact. energy: 0.612 local terms energy: -201.652732 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -42.373 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -587.268867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268867 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -168.116 Base-Backbone interact. energy: -2.813 local terms energy: -200.652541 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -456.567535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.567535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.567535 (E_RNA) where: Base-Base interactions energy: -290.184 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.877 local terms energy: -165.506443 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -24.183 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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -331.188382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.188382 (E_RNA) where: Base-Base interactions energy: -191.080 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.073 local terms energy: -140.035348 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -18.583 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -223.867206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.867206 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -70.895 Base-Backbone interact. energy: -0.487 local terms energy: -133.063616 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -192.330901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.330901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330901 (E_RNA) where: Base-Base interactions energy: -76.311 where: short stacking energy: -66.269 Base-Backbone interact. energy: 1.668 local terms energy: -117.688178 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: 0.584 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -763.712929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.712929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.712929 (E_RNA) where: Base-Base interactions energy: -526.161 where: short stacking energy: -212.629 Base-Backbone interact. energy: -1.640 local terms energy: -235.911240 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -59.134 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -754.204483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.204483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.204483 (E_RNA) where: Base-Base interactions energy: -498.910 where: short stacking energy: -235.213 Base-Backbone interact. energy: -0.491 local terms energy: -254.803255 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -75.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -695.589392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.589392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.589392 (E_RNA) where: Base-Base interactions energy: -462.694 where: short stacking energy: -221.241 Base-Backbone interact. energy: -0.018 local terms energy: -232.877678 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -61.093 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -678.057315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.057315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.057315 (E_RNA) where: Base-Base interactions energy: -468.546 where: short stacking energy: -194.161 Base-Backbone interact. energy: -0.765 local terms energy: -208.745533 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -53.064 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -574.494847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494847 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.853 local terms energy: -188.189793 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -39.233 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -539.383305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383305 (E_RNA) where: Base-Base interactions energy: -365.641 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.821 local terms energy: -172.920848 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -467.226619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.226619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226619 (E_RNA) where: Base-Base interactions energy: -278.813 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.619 local terms energy: -187.794728 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -42.300 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -348.278171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.278171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.278171 (E_RNA) where: Base-Base interactions energy: -199.595 where: short stacking energy: -121.212 Base-Backbone interact. energy: -1.034 local terms energy: -147.649124 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -19.309 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -213.504158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504158 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.928 local terms energy: -133.210348 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -223.181178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.181178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.181178 (E_RNA) where: Base-Base interactions energy: -89.010 where: short stacking energy: -74.772 Base-Backbone interact. energy: 0.033 local terms energy: -134.204141 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -0.682 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -768.545694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.545694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.545694 (E_RNA) where: Base-Base interactions energy: -527.743 where: short stacking energy: -215.463 Base-Backbone interact. energy: -1.243 local terms energy: -239.559102 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -62.729 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -746.361365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.361365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.361365 (E_RNA) where: Base-Base interactions energy: -498.623 where: short stacking energy: -228.607 Base-Backbone interact. energy: -0.940 local terms energy: -246.798619 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -75.983 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: 199 Temperature: 1.000000 Total energy: -688.659792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.659792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.659792 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -212.857 Base-Backbone interact. energy: -0.600 local terms energy: -226.146439 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -61.340 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -682.536585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.536585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.536585 (E_RNA) where: Base-Base interactions energy: -461.571 where: short stacking energy: -196.691 Base-Backbone interact. energy: -0.668 local terms energy: -220.297657 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -59.279 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -597.724594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724594 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -180.784 Base-Backbone interact. energy: 0.110 local terms energy: -194.667943 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -46.392 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -496.313078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313078 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -143.595 Base-Backbone interact. energy: -2.257 local terms energy: -181.854232 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -460.949942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.949942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.949942 (E_RNA) where: Base-Base interactions energy: -279.069 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.441 local terms energy: -181.439780 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -35.023 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -320.979442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.979442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.979442 (E_RNA) where: Base-Base interactions energy: -173.017 where: short stacking energy: -86.578 Base-Backbone interact. energy: 0.167 local terms energy: -148.129344 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -10.940 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -223.599856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.599856 (E_RNA) where: Base-Base interactions energy: -83.850 where: short stacking energy: -73.873 Base-Backbone interact. energy: 0.645 local terms energy: -140.394808 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -196.192441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.192441 (E_RNA) where: Base-Base interactions energy: -64.650 where: short stacking energy: -38.442 Base-Backbone interact. energy: 1.045 local terms energy: -132.587533 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: 5.351 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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -763.992177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.992177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.992177 (E_RNA) where: Base-Base interactions energy: -532.957 where: short stacking energy: -218.091 Base-Backbone interact. energy: -1.889 local terms energy: -229.145985 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -65.804 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -730.470511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.470511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.470511 (E_RNA) where: Base-Base interactions energy: -494.468 where: short stacking energy: -214.913 Base-Backbone interact. energy: -0.231 local terms energy: -235.771507 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -61.132 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: 200 Temperature: 1.000000 Total energy: -707.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.402946 (E_RNA) where: Base-Base interactions energy: -477.540 where: short stacking energy: -203.894 Base-Backbone interact. energy: -2.247 local terms energy: -227.616533 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -54.105 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -684.930729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.930729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.930729 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -208.750 Base-Backbone interact. energy: -0.263 local terms energy: -218.345727 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -60.703 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -604.426351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426351 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -174.061 Base-Backbone interact. energy: -2.292 local terms energy: -208.606605 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.253 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -519.465203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.465203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465203 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -173.931 Base-Backbone interact. energy: -1.558 local terms energy: -188.294719 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -451.802745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802745 (E_RNA) where: Base-Base interactions energy: -274.693 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.751 local terms energy: -176.358010 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -33.752 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -318.905083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905083 (E_RNA) where: Base-Base interactions energy: -160.661 where: short stacking energy: -92.393 Base-Backbone interact. energy: -1.122 local terms energy: -157.122354 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -15.329 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: 200 Temperature: 1.300000 Total energy: -213.932541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.932541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.932541 (E_RNA) where: Base-Base interactions energy: -75.319 where: short stacking energy: -61.200 Base-Backbone interact. energy: 0.102 local terms energy: -138.716323 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: 7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -211.983299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.983299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.983299 (E_RNA) where: Base-Base interactions energy: -66.066 where: short stacking energy: -59.121 Base-Backbone interact. energy: 4.168 local terms energy: -150.085601 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -3.105 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -773.981968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.981968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.981968 (E_RNA) where: Base-Base interactions energy: -540.631 where: short stacking energy: -234.495 Base-Backbone interact. energy: -1.494 local terms energy: -231.857194 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -66.712 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -743.701852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.701852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.701852 (E_RNA) where: Base-Base interactions energy: -498.443 where: short stacking energy: -228.151 Base-Backbone interact. energy: -0.941 local terms energy: -244.317565 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -64.914 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: 201 Temperature: 1.000000 Total energy: -697.391747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391747 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -216.365 Base-Backbone interact. energy: -1.585 local terms energy: -234.814541 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -63.031 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -684.033486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033486 (E_RNA) where: Base-Base interactions energy: -455.919 where: short stacking energy: -184.815 Base-Backbone interact. energy: -0.479 local terms energy: -227.635887 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -54.342 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -594.524557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.524557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524557 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -174.129 Base-Backbone interact. energy: -1.232 local terms energy: -189.992908 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -46.547 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -537.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369380 (E_RNA) where: Base-Base interactions energy: -346.986 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.770 local terms energy: -189.614119 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -469.211465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.211465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211465 (E_RNA) where: Base-Base interactions energy: -293.926 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.085 local terms energy: -175.200931 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -32.652 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -313.665692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.665692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665692 (E_RNA) where: Base-Base interactions energy: -168.398 where: short stacking energy: -88.437 Base-Backbone interact. energy: -1.330 local terms energy: -143.937277 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -211.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.628173 (E_RNA) where: Base-Base interactions energy: -89.494 where: short stacking energy: -74.443 Base-Backbone interact. energy: -1.437 local terms energy: -120.697040 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.601855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.601855 (E_RNA) where: Base-Base interactions energy: -60.297 where: short stacking energy: -59.752 Base-Backbone interact. energy: -0.442 local terms energy: -138.863408 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -1.655 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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -784.504436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.504436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504436 (E_RNA) where: Base-Base interactions energy: -549.716 where: short stacking energy: -224.253 Base-Backbone interact. energy: -2.275 local terms energy: -232.513217 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -59.719 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -729.089165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.089165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.089165 (E_RNA) where: Base-Base interactions energy: -499.632 where: short stacking energy: -224.417 Base-Backbone interact. energy: -1.738 local terms energy: -227.718448 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -701.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.547432 (E_RNA) where: Base-Base interactions energy: -474.174 where: short stacking energy: -201.499 Base-Backbone interact. energy: -0.990 local terms energy: -226.384036 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -58.221 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: 202 Temperature: 1.050000 Total energy: -670.749299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.749299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.749299 (E_RNA) where: Base-Base interactions energy: -467.694 where: short stacking energy: -209.237 Base-Backbone interact. energy: 0.868 local terms energy: -203.923879 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.905 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -610.605262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605262 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -178.116 Base-Backbone interact. energy: -2.105 local terms energy: -221.853725 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -47.721 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -492.468315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468315 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -146.280 Base-Backbone interact. energy: -1.241 local terms energy: -169.806234 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -441.399449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.399449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.399449 (E_RNA) where: Base-Base interactions energy: -265.734 where: short stacking energy: -121.770 Base-Backbone interact. energy: -1.559 local terms energy: -174.106166 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -20.255 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -315.711215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.711215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.711215 (E_RNA) where: Base-Base interactions energy: -166.756 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.892 local terms energy: -148.062877 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -9.416 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: 202 Temperature: 1.300000 Total energy: -214.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630387 (E_RNA) where: Base-Base interactions energy: -77.304 where: short stacking energy: -69.237 Base-Backbone interact. energy: -1.103 local terms energy: -136.223709 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -209.628199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.628199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.628199 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -67.676 Base-Backbone interact. energy: 1.038 local terms energy: -132.035972 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: 2.724 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -782.281816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.281816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.281816 (E_RNA) where: Base-Base interactions energy: -542.936 where: short stacking energy: -223.893 Base-Backbone interact. energy: -1.145 local terms energy: -238.200799 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -65.801 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -739.865082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.865082 (E_RNA) where: Base-Base interactions energy: -499.748 where: short stacking energy: -222.499 Base-Backbone interact. energy: 0.108 local terms energy: -240.225167 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -63.245 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -724.791677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.791677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.791677 (E_RNA) where: Base-Base interactions energy: -489.764 where: short stacking energy: -230.246 Base-Backbone interact. energy: -2.380 local terms energy: -232.648183 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -68.457 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: 203 Temperature: 1.050000 Total energy: -694.228107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.228107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.228107 (E_RNA) where: Base-Base interactions energy: -472.052 where: short stacking energy: -206.388 Base-Backbone interact. energy: -0.668 local terms energy: -221.508872 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -54.979 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -607.404603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404603 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.884 local terms energy: -185.316869 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -512.213248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.213248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213248 (E_RNA) where: Base-Base interactions energy: -341.138 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.948 local terms energy: -170.127563 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -446.239828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.239828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.239828 (E_RNA) where: Base-Base interactions energy: -265.912 where: short stacking energy: -126.769 Base-Backbone interact. energy: 2.410 local terms energy: -182.737374 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -25.715 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -316.837662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.837662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837662 (E_RNA) where: Base-Base interactions energy: -166.783 where: short stacking energy: -88.344 Base-Backbone interact. energy: 1.792 local terms energy: -151.846837 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -9.479 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: 203 Temperature: 1.300000 Total energy: -211.857772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.857772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.857772 (E_RNA) where: Base-Base interactions energy: -70.263 where: short stacking energy: -37.143 Base-Backbone interact. energy: 2.707 local terms energy: -144.301519 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: 11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -215.032126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032126 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -63.899 Base-Backbone interact. energy: -0.256 local terms energy: -138.114580 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -2.697 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -781.414558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.414558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.414558 (E_RNA) where: Base-Base interactions energy: -535.528 where: short stacking energy: -224.596 Base-Backbone interact. energy: -0.935 local terms energy: -244.951577 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -64.471 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -713.856192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.856192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.856192 (E_RNA) where: Base-Base interactions energy: -484.055 where: short stacking energy: -201.978 Base-Backbone interact. energy: 0.429 local terms energy: -230.229565 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -54.593 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: 204 Temperature: 1.000000 Total energy: -706.283134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.283134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.283134 (E_RNA) where: Base-Base interactions energy: -482.514 where: short stacking energy: -211.446 Base-Backbone interact. energy: -0.633 local terms energy: -223.136023 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -51.303 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -716.189218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.189218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.189218 (E_RNA) where: Base-Base interactions energy: -493.278 where: short stacking energy: -222.036 Base-Backbone interact. energy: -0.904 local terms energy: -222.007390 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -57.339 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -588.166841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166841 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -157.009 Base-Backbone interact. energy: 2.397 local terms energy: -207.401433 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.265 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -518.706486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706486 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.207 local terms energy: -187.315316 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -417.663612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.663612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.663612 (E_RNA) where: Base-Base interactions energy: -256.402 where: short stacking energy: -136.364 Base-Backbone interact. energy: 0.020 local terms energy: -161.281184 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -25.862 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -300.942498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.942498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.942498 (E_RNA) where: Base-Base interactions energy: -139.183 where: short stacking energy: -87.409 Base-Backbone interact. energy: -2.423 local terms energy: -159.336903 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -12.360 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -226.813322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.813322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.813322 (E_RNA) where: Base-Base interactions energy: -97.207 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.400 local terms energy: -129.206641 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -209.451051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.451051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.451051 (E_RNA) where: Base-Base interactions energy: -82.222 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.845 local terms energy: -128.073688 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: 0.063 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -779.999087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.999087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.999087 (E_RNA) where: Base-Base interactions energy: -541.932 where: short stacking energy: -227.123 Base-Backbone interact. energy: -1.660 local terms energy: -236.406964 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -63.279 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -723.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.704492 (E_RNA) where: Base-Base interactions energy: -478.913 where: short stacking energy: -221.869 Base-Backbone interact. energy: -0.460 local terms energy: -244.331364 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -72.694 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -704.913359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.913359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.913359 (E_RNA) where: Base-Base interactions energy: -476.237 where: short stacking energy: -208.165 Base-Backbone interact. energy: -0.817 local terms energy: -227.858730 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -55.588 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -693.158339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.158339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.158339 (E_RNA) where: Base-Base interactions energy: -459.887 where: short stacking energy: -212.138 Base-Backbone interact. energy: 0.886 local terms energy: -234.156750 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -66.965 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -612.410985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.410985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.410985 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.784 local terms energy: -192.189743 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -43.863 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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -512.693288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.693288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.693288 (E_RNA) where: Base-Base interactions energy: -331.290 where: short stacking energy: -142.507 Base-Backbone interact. energy: 1.771 local terms energy: -183.174243 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -413.036993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.036993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.036993 (E_RNA) where: Base-Base interactions energy: -260.577 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.849 local terms energy: -151.611576 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -23.432 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -271.943880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.943880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.943880 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -88.952 Base-Backbone interact. energy: 0.613 local terms energy: -130.412351 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -12.255 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -269.901153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.901153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.901153 (E_RNA) where: Base-Base interactions energy: -137.049 where: short stacking energy: -85.220 Base-Backbone interact. energy: 0.490 local terms energy: -133.341825 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -203.603664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.603664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.603664 (E_RNA) where: Base-Base interactions energy: -74.482 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.925 local terms energy: -128.196698 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: 1.204 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -767.838580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.838580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.838580 (E_RNA) where: Base-Base interactions energy: -530.176 where: short stacking energy: -223.741 Base-Backbone interact. energy: -2.895 local terms energy: -234.766824 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -61.019 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -710.737455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.737455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.737455 (E_RNA) where: Base-Base interactions energy: -468.467 where: short stacking energy: -209.661 Base-Backbone interact. energy: -1.233 local terms energy: -241.037295 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -63.870 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -705.678512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.678512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.678512 (E_RNA) where: Base-Base interactions energy: -472.784 where: short stacking energy: -220.010 Base-Backbone interact. energy: -0.839 local terms energy: -232.055286 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -67.972 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -665.735674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.735674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.735674 (E_RNA) where: Base-Base interactions energy: -450.771 where: short stacking energy: -191.443 Base-Backbone interact. energy: 2.183 local terms energy: -217.147809 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -59.641 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -585.152764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152764 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.498 local terms energy: -187.584724 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -511.239083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239083 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.437 local terms energy: -186.377338 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -412.598958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.598958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.598958 (E_RNA) where: Base-Base interactions energy: -249.862 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.837 local terms energy: -161.900922 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -22.371 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -291.442189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.442189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.442189 (E_RNA) where: Base-Base interactions energy: -133.431 where: short stacking energy: -80.577 Base-Backbone interact. energy: 0.080 local terms energy: -158.091259 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -13.085 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -282.598411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.598411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.598411 (E_RNA) where: Base-Base interactions energy: -142.045 where: short stacking energy: -79.426 Base-Backbone interact. energy: 0.260 local terms energy: -140.813455 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -226.456989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.456989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.456989 (E_RNA) where: Base-Base interactions energy: -93.088 where: short stacking energy: -71.958 Base-Backbone interact. energy: 0.269 local terms energy: -133.637560 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -6.271 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -777.995783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.995783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.995783 (E_RNA) where: Base-Base interactions energy: -538.981 where: short stacking energy: -223.428 Base-Backbone interact. energy: -2.343 local terms energy: -236.671354 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -66.482 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -713.758669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.758669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.758669 (E_RNA) where: Base-Base interactions energy: -479.661 where: short stacking energy: -237.505 Base-Backbone interact. energy: -0.359 local terms energy: -233.738476 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -65.417 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: 207 Temperature: 1.000000 Total energy: -705.422049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.422049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.422049 (E_RNA) where: Base-Base interactions energy: -471.939 where: short stacking energy: -217.052 Base-Backbone interact. energy: -1.496 local terms energy: -231.986961 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -62.490 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -676.723619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.723619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.723619 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.623 local terms energy: -217.853874 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -60.548 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -594.907274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907274 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.832 local terms energy: -202.101034 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.226 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -518.124122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.124122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124122 (E_RNA) where: Base-Base interactions energy: -333.244 where: short stacking energy: -149.184 Base-Backbone interact. energy: -2.901 local terms energy: -181.979299 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -449.642623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.642623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.642623 (E_RNA) where: Base-Base interactions energy: -282.252 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.417 local terms energy: -166.973754 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -24.793 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: 207 Temperature: 1.250000 Total energy: -281.485974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.485974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485974 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -80.660 Base-Backbone interact. energy: 1.438 local terms energy: -144.959312 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -5.531 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -278.304966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.304966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.304966 (E_RNA) where: Base-Base interactions energy: -133.236 where: short stacking energy: -83.392 Base-Backbone interact. energy: 0.619 local terms energy: -145.688292 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -204.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.162122 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -85.210 Base-Backbone interact. energy: 3.690 local terms energy: -122.642199 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: 0.808 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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -757.504278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.504278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.504278 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -221.614 Base-Backbone interact. energy: 1.764 local terms energy: -240.704085 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -62.327 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -734.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.349060 (E_RNA) where: Base-Base interactions energy: -488.239 where: short stacking energy: -228.386 Base-Backbone interact. energy: -0.960 local terms energy: -245.149495 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -69.919 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: 208 Temperature: 1.000000 Total energy: -717.294395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.294395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.294395 (E_RNA) where: Base-Base interactions energy: -479.230 where: short stacking energy: -216.900 Base-Backbone interact. energy: -1.314 local terms energy: -236.750570 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -64.506 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -718.210405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.210405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.210405 (E_RNA) where: Base-Base interactions energy: -490.444 where: short stacking energy: -208.776 Base-Backbone interact. energy: -0.302 local terms energy: -227.464296 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -63.988 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -575.668531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668531 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -156.089 Base-Backbone interact. energy: 0.730 local terms energy: -193.572210 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -42.329 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -491.760266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.760266 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.817 local terms energy: -181.771047 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -428.970695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.970695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.970695 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.443 local terms energy: -166.685755 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -31.015 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: 208 Temperature: 1.250000 Total energy: -372.258019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.258019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258019 (E_RNA) where: Base-Base interactions energy: -220.965 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.649 local terms energy: -150.643464 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -25.050 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: 208 Temperature: 1.300000 Total energy: -215.762235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.762235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.762235 (E_RNA) where: Base-Base interactions energy: -82.550 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.076 local terms energy: -133.135871 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: 7.293 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -268.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.073719 (E_RNA) where: Base-Base interactions energy: -141.804 where: short stacking energy: -74.069 Base-Backbone interact. energy: 0.778 local terms energy: -127.048201 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -4.837 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -760.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.196302 (E_RNA) where: Base-Base interactions energy: -514.084 where: short stacking energy: -232.344 Base-Backbone interact. energy: -0.978 local terms energy: -245.134833 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -67.850 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -733.650742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.650742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.650742 (E_RNA) where: Base-Base interactions energy: -488.342 where: short stacking energy: -235.394 Base-Backbone interact. energy: -2.211 local terms energy: -243.098532 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -66.316 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -689.164491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.164491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.164491 (E_RNA) where: Base-Base interactions energy: -456.116 where: short stacking energy: -201.089 Base-Backbone interact. energy: -0.426 local terms energy: -232.622611 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -719.555347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.555347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.555347 (E_RNA) where: Base-Base interactions energy: -502.779 where: short stacking energy: -196.926 Base-Backbone interact. energy: -0.172 local terms energy: -216.604256 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -62.466 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -574.908694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908694 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -165.546 Base-Backbone interact. energy: -2.347 local terms energy: -196.478418 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -38.700 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -502.731883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.731883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.731883 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -166.743 Base-Backbone interact. energy: -1.478 local terms energy: -184.818521 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -449.855209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.855209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.855209 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.430 local terms energy: -186.147807 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -31.103 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: 209 Temperature: 1.250000 Total energy: -387.847834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847834 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -116.880 Base-Backbone interact. energy: 0.496 local terms energy: -173.191463 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -23.818 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: 209 Temperature: 1.300000 Total energy: -228.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.839306 (E_RNA) where: Base-Base interactions energy: -85.723 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.265 local terms energy: -142.851398 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -5.036 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -276.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.388220 (E_RNA) where: Base-Base interactions energy: -138.184 where: short stacking energy: -69.070 Base-Backbone interact. energy: -1.472 local terms energy: -136.731967 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: 3.142 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -777.567560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.567560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.567560 (E_RNA) where: Base-Base interactions energy: -542.436 where: short stacking energy: -244.637 Base-Backbone interact. energy: -0.889 local terms energy: -234.241908 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -70.136 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -713.240531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.240531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.240531 (E_RNA) where: Base-Base interactions energy: -481.414 where: short stacking energy: -212.256 Base-Backbone interact. energy: -1.336 local terms energy: -230.490081 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -56.246 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -745.212697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.212697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.212697 (E_RNA) where: Base-Base interactions energy: -505.160 where: short stacking energy: -210.880 Base-Backbone interact. energy: 0.131 local terms energy: -240.183075 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -62.547 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -703.540056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.540056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.540056 (E_RNA) where: Base-Base interactions energy: -497.441 where: short stacking energy: -213.091 Base-Backbone interact. energy: -2.047 local terms energy: -204.051631 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -54.801 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -589.999733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999733 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.584 local terms energy: -209.914079 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -49.002 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -508.855315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855315 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -139.779 Base-Backbone interact. energy: -2.157 local terms energy: -176.539593 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -408.232932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.232932 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -117.007 Base-Backbone interact. energy: -1.175 local terms energy: -178.510103 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -28.133 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: 210 Temperature: 1.250000 Total energy: -359.611144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.611144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611144 (E_RNA) where: Base-Base interactions energy: -215.471 where: short stacking energy: -112.084 Base-Backbone interact. energy: -1.531 local terms energy: -142.608909 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -17.907 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -297.511452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.511452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.511452 (E_RNA) where: Base-Base interactions energy: -147.352 where: short stacking energy: -111.245 Base-Backbone interact. energy: 0.701 local terms energy: -150.860619 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -198.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.951438 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -64.406 Base-Backbone interact. energy: -1.649 local terms energy: -123.119427 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: 3.160 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -784.939535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.939535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.939535 (E_RNA) where: Base-Base interactions energy: -528.680 where: short stacking energy: -217.319 Base-Backbone interact. energy: -1.958 local terms energy: -254.301945 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -67.775 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -754.494243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.494243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.494243 (E_RNA) where: Base-Base interactions energy: -506.121 where: short stacking energy: -222.571 Base-Backbone interact. energy: -0.292 local terms energy: -248.080713 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -63.633 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: 211 Temperature: 1.000000 Total energy: -703.567074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.567074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.567074 (E_RNA) where: Base-Base interactions energy: -475.368 where: short stacking energy: -220.769 Base-Backbone interact. energy: 0.253 local terms energy: -228.452209 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -59.477 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -708.811510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.811510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.811510 (E_RNA) where: Base-Base interactions energy: -482.750 where: short stacking energy: -207.892 Base-Backbone interact. energy: -1.872 local terms energy: -224.189523 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -60.878 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -584.259064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.259064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259064 (E_RNA) where: Base-Base interactions energy: -380.130 where: short stacking energy: -170.315 Base-Backbone interact. energy: 1.447 local terms energy: -205.576987 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -42.029 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -428.377274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.377274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.377274 (E_RNA) where: Base-Base interactions energy: -246.038 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.449 local terms energy: -181.890650 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -25.482 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -502.667404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.667404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667404 (E_RNA) where: Base-Base interactions energy: -317.576 where: short stacking energy: -140.450 Base-Backbone interact. energy: -1.023 local terms energy: -184.068824 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -36.390 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: 211 Temperature: 1.250000 Total energy: -376.111755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.111755 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -111.030 Base-Backbone interact. energy: -1.586 local terms energy: -151.515082 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -20.314 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -271.982092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.982092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.982092 (E_RNA) where: Base-Base interactions energy: -120.114 where: short stacking energy: -69.241 Base-Backbone interact. energy: -1.365 local terms energy: -150.503714 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -194.091694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.091694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.091694 (E_RNA) where: Base-Base interactions energy: -66.046 where: short stacking energy: -62.235 Base-Backbone interact. energy: -1.109 local terms energy: -126.936504 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 0.849 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -762.518083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.518083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.518083 (E_RNA) where: Base-Base interactions energy: -525.953 where: short stacking energy: -230.230 Base-Backbone interact. energy: 1.295 local terms energy: -237.859961 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -69.582 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -766.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.443791 (E_RNA) where: Base-Base interactions energy: -539.919 where: short stacking energy: -217.280 Base-Backbone interact. energy: -2.558 local terms energy: -223.967193 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -67.175 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -717.361538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.361538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.361538 (E_RNA) where: Base-Base interactions energy: -489.893 where: short stacking energy: -208.453 Base-Backbone interact. energy: -1.688 local terms energy: -225.781074 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -60.712 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: 212 Temperature: 1.050000 Total energy: -679.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.934604 (E_RNA) where: Base-Base interactions energy: -457.312 where: short stacking energy: -193.697 Base-Backbone interact. energy: 0.308 local terms energy: -222.930369 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -54.086 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -601.175924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175924 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -188.196 Base-Backbone interact. energy: -0.564 local terms energy: -204.383740 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -419.747924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.747924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.747924 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -115.405 Base-Backbone interact. energy: 0.407 local terms energy: -185.175364 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -24.036 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -472.092168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092168 (E_RNA) where: Base-Base interactions energy: -301.385 where: short stacking energy: -134.274 Base-Backbone interact. energy: -2.249 local terms energy: -168.457790 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -30.671 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: 212 Temperature: 1.250000 Total energy: -379.570035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570035 (E_RNA) where: Base-Base interactions energy: -231.390 where: short stacking energy: -109.103 Base-Backbone interact. energy: -1.993 local terms energy: -146.186804 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -16.876 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -265.325365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.325365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.325365 (E_RNA) where: Base-Base interactions energy: -127.945 where: short stacking energy: -80.761 Base-Backbone interact. energy: 0.188 local terms energy: -137.568068 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -217.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.098452 (E_RNA) where: Base-Base interactions energy: -86.308 where: short stacking energy: -78.266 Base-Backbone interact. energy: 0.439 local terms energy: -131.229327 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -1.060 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -756.330135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.330135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.330135 (E_RNA) where: Base-Base interactions energy: -505.800 where: short stacking energy: -237.249 Base-Backbone interact. energy: -0.314 local terms energy: -250.215874 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -74.597 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -746.459513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.459513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.459513 (E_RNA) where: Base-Base interactions energy: -514.242 where: short stacking energy: -226.154 Base-Backbone interact. energy: -0.969 local terms energy: -231.248438 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -66.519 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -731.782546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.782546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.782546 (E_RNA) where: Base-Base interactions energy: -494.085 where: short stacking energy: -213.768 Base-Backbone interact. energy: -0.167 local terms energy: -237.530548 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -64.812 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: 213 Temperature: 1.050000 Total energy: -674.228987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.228987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.228987 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -198.882 Base-Backbone interact. energy: -0.119 local terms energy: -233.692256 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -58.395 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: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -582.439504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439504 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.223 local terms energy: -192.060315 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.203 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -522.937687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.937687 (E_RNA) where: Base-Base interactions energy: -350.386 where: short stacking energy: -155.607 Base-Backbone interact. energy: -1.170 local terms energy: -171.381749 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -419.619759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.619759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.619759 (E_RNA) where: Base-Base interactions energy: -240.639 where: short stacking energy: -128.028 Base-Backbone interact. energy: 1.101 local terms energy: -180.082427 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -37.718 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: 213 Temperature: 1.250000 Total energy: -378.741332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.741332 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.178 local terms energy: -170.208973 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -19.188 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -246.530630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.530630 (E_RNA) where: Base-Base interactions energy: -105.822 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.427 local terms energy: -140.281617 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -210.313845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.313845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.313845 (E_RNA) where: Base-Base interactions energy: -71.377 where: short stacking energy: -46.628 Base-Backbone interact. energy: -2.019 local terms energy: -136.917834 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: 4.116 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -743.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.714706 (E_RNA) where: Base-Base interactions energy: -502.574 where: short stacking energy: -219.006 Base-Backbone interact. energy: -1.271 local terms energy: -239.869801 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -62.781 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -734.626843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.626843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626843 (E_RNA) where: Base-Base interactions energy: -491.653 where: short stacking energy: -214.993 Base-Backbone interact. energy: -0.197 local terms energy: -242.777101 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -62.061 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -740.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.107899 (E_RNA) where: Base-Base interactions energy: -500.200 where: short stacking energy: -230.051 Base-Backbone interact. energy: -2.544 local terms energy: -237.364095 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -691.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.068512 (E_RNA) where: Base-Base interactions energy: -457.281 where: short stacking energy: -211.147 Base-Backbone interact. energy: 0.020 local terms energy: -233.807836 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -59.307 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.925494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925494 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.656 local terms energy: -186.246824 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -43.834 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -543.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807235 (E_RNA) where: Base-Base interactions energy: -359.180 where: short stacking energy: -168.180 Base-Backbone interact. energy: -1.385 local terms energy: -183.242145 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -395.972140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.972140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.972140 (E_RNA) where: Base-Base interactions energy: -261.569 where: short stacking energy: -143.753 Base-Backbone interact. energy: -1.811 local terms energy: -132.592027 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -14.724 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -400.156483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.156483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.156483 (E_RNA) where: Base-Base interactions energy: -241.390 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.600 local terms energy: -158.166497 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -16.815 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -247.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.512222 (E_RNA) where: Base-Base interactions energy: -111.282 where: short stacking energy: -78.894 Base-Backbone interact. energy: 0.460 local terms energy: -136.689764 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -205.920864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.920864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.920864 (E_RNA) where: Base-Base interactions energy: -94.446 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.918 local terms energy: -110.556433 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -0.441 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -752.623910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.623910 (E_RNA) where: Base-Base interactions energy: -499.098 where: short stacking energy: -223.089 Base-Backbone interact. energy: -0.028 local terms energy: -253.498368 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -70.456 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -761.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.139620 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -228.899 Base-Backbone interact. energy: 1.609 local terms energy: -234.820331 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -65.555 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -736.576196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.576196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.576196 (E_RNA) where: Base-Base interactions energy: -493.112 where: short stacking energy: -230.238 Base-Backbone interact. energy: -1.265 local terms energy: -242.198869 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -68.864 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: 215 Temperature: 1.050000 Total energy: -689.479435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.479435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.479435 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -225.276 Base-Backbone interact. energy: -0.208 local terms energy: -238.298560 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -60.189 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -589.695445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695445 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -183.232 Base-Backbone interact. energy: -0.341 local terms energy: -192.183777 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -49.566 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -513.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480618 (E_RNA) where: Base-Base interactions energy: -327.550 where: short stacking energy: -149.870 Base-Backbone interact. energy: -1.201 local terms energy: -184.730068 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -403.605397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.605397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.605397 (E_RNA) where: Base-Base interactions energy: -229.589 where: short stacking energy: -123.895 Base-Backbone interact. energy: -1.397 local terms energy: -172.620101 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -20.445 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -401.447440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.447440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.447440 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -119.365 Base-Backbone interact. energy: -1.927 local terms energy: -167.315143 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -18.065 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -235.285982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.285982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.285982 (E_RNA) where: Base-Base interactions energy: -88.024 where: short stacking energy: -66.342 Base-Backbone interact. energy: -2.341 local terms energy: -144.921111 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -188.319779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.319779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.319779 (E_RNA) where: Base-Base interactions energy: -65.873 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.986 local terms energy: -121.461201 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 3.652 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -763.052580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.052580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.052580 (E_RNA) where: Base-Base interactions energy: -518.052 where: short stacking energy: -227.130 Base-Backbone interact. energy: -1.685 local terms energy: -243.315235 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -63.924 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -716.982206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982206 (E_RNA) where: Base-Base interactions energy: -494.387 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.979 local terms energy: -221.616352 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -60.401 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: 216 Temperature: 1.000000 Total energy: -705.510845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.510845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.510845 (E_RNA) where: Base-Base interactions energy: -474.118 where: short stacking energy: -233.153 Base-Backbone interact. energy: -1.339 local terms energy: -230.053469 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -63.740 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -703.277108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.277108 (E_RNA) where: Base-Base interactions energy: -476.622 where: short stacking energy: -213.603 Base-Backbone interact. energy: -0.792 local terms energy: -225.863232 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -61.383 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -566.868796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868796 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -154.441 Base-Backbone interact. energy: 1.210 local terms energy: -194.000363 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -35.701 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -498.584375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584375 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -138.715 Base-Backbone interact. energy: -1.729 local terms energy: -179.371237 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -414.687402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.687402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.687402 (E_RNA) where: Base-Base interactions energy: -236.918 where: short stacking energy: -115.091 Base-Backbone interact. energy: 1.319 local terms energy: -179.088918 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -21.211 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: 216 Temperature: 1.250000 Total energy: -387.884405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.884405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.884405 (E_RNA) where: Base-Base interactions energy: -216.760 where: short stacking energy: -117.934 Base-Backbone interact. energy: -1.498 local terms energy: -169.626298 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -25.513 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: 216 Temperature: 1.300000 Total energy: -217.134744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.134744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.134744 (E_RNA) where: Base-Base interactions energy: -87.827 where: short stacking energy: -85.566 Base-Backbone interact. energy: 1.521 local terms energy: -130.828748 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -5.897 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -228.628896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.628896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628896 (E_RNA) where: Base-Base interactions energy: -93.228 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.615 local terms energy: -134.786348 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: 7.911 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -786.297130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.297130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.297130 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -219.215 Base-Backbone interact. energy: -0.078 local terms energy: -245.069531 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -67.912 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -717.750415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.750415 (E_RNA) where: Base-Base interactions energy: -496.372 where: short stacking energy: -229.359 Base-Backbone interact. energy: -0.170 local terms energy: -221.208685 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -61.926 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: 217 Temperature: 1.000000 Total energy: -699.234720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.234720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.234720 (E_RNA) where: Base-Base interactions energy: -459.528 where: short stacking energy: -226.542 Base-Backbone interact. energy: -0.669 local terms energy: -239.037973 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -66.448 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -718.866415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.866415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.866415 (E_RNA) where: Base-Base interactions energy: -497.745 where: short stacking energy: -223.270 Base-Backbone interact. energy: -0.451 local terms energy: -220.670618 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -62.238 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -592.122849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122849 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -186.154 Base-Backbone interact. energy: 1.384 local terms energy: -204.568708 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -58.464 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -511.431456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.431456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.431456 (E_RNA) where: Base-Base interactions energy: -338.349 where: short stacking energy: -148.465 Base-Backbone interact. energy: -2.227 local terms energy: -170.855164 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -410.202123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.202123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.202123 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -125.765 Base-Backbone interact. energy: 0.070 local terms energy: -169.306097 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -21.422 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -232.385660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.385660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.385660 (E_RNA) where: Base-Base interactions energy: -94.715 where: short stacking energy: -63.829 Base-Backbone interact. energy: 4.298 local terms energy: -141.968702 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -0.845 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -359.962607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.962607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962607 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.953 local terms energy: -160.479343 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -21.979 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -256.511899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.511899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.511899 (E_RNA) where: Base-Base interactions energy: -132.080 where: short stacking energy: -70.230 Base-Backbone interact. energy: 0.312 local terms energy: -124.743107 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: 3.689 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -792.364149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.364149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.364149 (E_RNA) where: Base-Base interactions energy: -559.759 where: short stacking energy: -246.169 Base-Backbone interact. energy: 2.484 local terms energy: -235.089681 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -69.897 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -726.990459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.990459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.990459 (E_RNA) where: Base-Base interactions energy: -488.383 where: short stacking energy: -216.626 Base-Backbone interact. energy: -1.557 local terms energy: -237.049945 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -58.805 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: 218 Temperature: 1.000000 Total energy: -698.131029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.131029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.131029 (E_RNA) where: Base-Base interactions energy: -465.366 where: short stacking energy: -219.302 Base-Backbone interact. energy: 0.241 local terms energy: -233.005838 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -63.663 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -690.016325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.016325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.016325 (E_RNA) where: Base-Base interactions energy: -470.387 where: short stacking energy: -209.478 Base-Backbone interact. energy: -1.607 local terms energy: -218.022652 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -52.975 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -607.620058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.620058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620058 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -195.870 Base-Backbone interact. energy: -1.340 local terms energy: -220.121471 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -57.074 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -541.919166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919166 (E_RNA) where: Base-Base interactions energy: -345.205 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.426 local terms energy: -196.288995 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -437.748261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.748261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.748261 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.109 local terms energy: -177.548338 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -28.225 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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -239.599952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.599952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.599952 (E_RNA) where: Base-Base interactions energy: -88.157 where: short stacking energy: -88.157 Base-Backbone interact. energy: -0.289 local terms energy: -151.153746 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -9.044 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -334.198822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.198822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.198822 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -108.378 Base-Backbone interact. energy: 0.961 local terms energy: -143.721751 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -16.055 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -265.574697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574697 (E_RNA) where: Base-Base interactions energy: -131.551 where: short stacking energy: -73.358 Base-Backbone interact. energy: -1.208 local terms energy: -132.816508 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -8.119 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -768.885740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.885740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.885740 (E_RNA) where: Base-Base interactions energy: -536.781 where: short stacking energy: -235.468 Base-Backbone interact. energy: -1.039 local terms energy: -231.065803 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -60.692 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -723.070152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.070152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.070152 (E_RNA) where: Base-Base interactions energy: -483.404 where: short stacking energy: -219.799 Base-Backbone interact. energy: -0.469 local terms energy: -239.196943 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -66.099 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: 219 Temperature: 1.000000 Total energy: -696.481867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.481867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.481867 (E_RNA) where: Base-Base interactions energy: -457.946 where: short stacking energy: -214.124 Base-Backbone interact. energy: -1.732 local terms energy: -236.803759 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -63.049 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -679.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.622466 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -203.982 Base-Backbone interact. energy: -0.251 local terms energy: -223.438747 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -62.417 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -578.320452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.320452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320452 (E_RNA) where: Base-Base interactions energy: -381.706 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.050 local terms energy: -196.564485 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -46.348 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -522.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218916 (E_RNA) where: Base-Base interactions energy: -330.711 where: short stacking energy: -150.913 Base-Backbone interact. energy: -1.052 local terms energy: -190.455990 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -429.060301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.060301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.060301 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -130.695 Base-Backbone interact. energy: -1.136 local terms energy: -180.861312 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -39.765 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: 219 Temperature: 1.250000 Total energy: -325.273908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.273908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.273908 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -100.973 Base-Backbone interact. energy: -1.016 local terms energy: -152.314324 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -13.909 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: 219 Temperature: 1.300000 Total energy: -209.790946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.790946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.790946 (E_RNA) where: Base-Base interactions energy: -88.455 where: short stacking energy: -65.350 Base-Backbone interact. energy: 1.698 local terms energy: -123.034540 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: 6.085 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -207.288353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.288353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.288353 (E_RNA) where: Base-Base interactions energy: -93.676 where: short stacking energy: -59.340 Base-Backbone interact. energy: 2.109 local terms energy: -115.721623 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: 13.133 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -776.675539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.675539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.675539 (E_RNA) where: Base-Base interactions energy: -536.338 where: short stacking energy: -224.861 Base-Backbone interact. energy: -1.177 local terms energy: -239.160109 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -65.934 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -719.516346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.516346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.516346 (E_RNA) where: Base-Base interactions energy: -476.445 where: short stacking energy: -226.327 Base-Backbone interact. energy: -0.098 local terms energy: -242.972502 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -66.904 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: 220 Temperature: 1.000000 Total energy: -705.865490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.865490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.865490 (E_RNA) where: Base-Base interactions energy: -469.798 where: short stacking energy: -237.088 Base-Backbone interact. energy: -1.110 local terms energy: -234.957535 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -71.997 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -680.996699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.996699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.996699 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -200.424 Base-Backbone interact. energy: -2.127 local terms energy: -212.421588 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -61.661 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -590.551322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551322 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -179.548 Base-Backbone interact. energy: -0.438 local terms energy: -204.346385 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -52.422 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -480.870982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870982 (E_RNA) where: Base-Base interactions energy: -320.471 where: short stacking energy: -125.687 Base-Backbone interact. energy: -1.788 local terms energy: -158.611743 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -462.380475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.380475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.380475 (E_RNA) where: Base-Base interactions energy: -275.917 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.735 local terms energy: -185.728676 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -39.904 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: 220 Temperature: 1.250000 Total energy: -332.511016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.511016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.511016 (E_RNA) where: Base-Base interactions energy: -180.293 where: short stacking energy: -106.068 Base-Backbone interact. energy: 0.309 local terms energy: -152.527739 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -19.127 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -207.549408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.549408 (E_RNA) where: Base-Base interactions energy: -97.931 where: short stacking energy: -67.190 Base-Backbone interact. energy: -2.047 local terms energy: -107.571498 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: 17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -234.802052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.802052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.802052 (E_RNA) where: Base-Base interactions energy: -95.264 where: short stacking energy: -69.426 Base-Backbone interact. energy: -1.123 local terms energy: -138.415204 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: 0.876 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -781.972960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.972960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.972960 (E_RNA) where: Base-Base interactions energy: -538.241 where: short stacking energy: -221.522 Base-Backbone interact. energy: -3.135 local terms energy: -240.597004 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -70.378 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -710.150983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.150983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.150983 (E_RNA) where: Base-Base interactions energy: -475.397 where: short stacking energy: -240.756 Base-Backbone interact. energy: -1.384 local terms energy: -233.369397 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -68.262 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -707.955306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.955306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.955306 (E_RNA) where: Base-Base interactions energy: -483.292 where: short stacking energy: -206.161 Base-Backbone interact. energy: -2.198 local terms energy: -222.464937 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -62.885 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -701.215047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.215047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.215047 (E_RNA) where: Base-Base interactions energy: -481.405 where: short stacking energy: -225.505 Base-Backbone interact. energy: 1.852 local terms energy: -221.662063 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -53.545 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -587.172037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172037 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -168.242 Base-Backbone interact. energy: -1.301 local terms energy: -199.711278 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -41.878 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -527.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556401 (E_RNA) where: Base-Base interactions energy: -320.896 where: short stacking energy: -179.665 Base-Backbone interact. energy: -1.258 local terms energy: -205.401826 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -50.846 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -486.520865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.520865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520865 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.452 local terms energy: -184.753399 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -29.271 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: 221 Temperature: 1.250000 Total energy: -330.205156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.205156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.205156 (E_RNA) where: Base-Base interactions energy: -180.624 where: short stacking energy: -118.421 Base-Backbone interact. energy: 1.530 local terms energy: -151.110903 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -235.287794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.287794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.287794 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.510 local terms energy: -147.244350 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -228.902939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.902939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.902939 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.213 local terms energy: -111.446025 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: 2.189 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -782.718146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.718146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.718146 (E_RNA) where: Base-Base interactions energy: -545.398 where: short stacking energy: -235.968 Base-Backbone interact. energy: 0.952 local terms energy: -238.271796 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -69.062 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -728.480499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.480499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.480499 (E_RNA) where: Base-Base interactions energy: -482.182 where: short stacking energy: -227.661 Base-Backbone interact. energy: -1.299 local terms energy: -245.000036 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -70.290 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -729.886328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.886328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.886328 (E_RNA) where: Base-Base interactions energy: -487.729 where: short stacking energy: -223.333 Base-Backbone interact. energy: -0.345 local terms energy: -241.812723 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -69.625 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: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -686.493774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.493774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.493774 (E_RNA) where: Base-Base interactions energy: -465.455 where: short stacking energy: -207.549 Base-Backbone interact. energy: -0.493 local terms energy: -220.545526 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -62.053 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -572.133417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133417 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.589 local terms energy: -182.808391 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -37.336 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -470.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.543846 (E_RNA) where: Base-Base interactions energy: -280.112 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.906 local terms energy: -189.525789 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -34.919 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -438.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.561739 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -114.686 Base-Backbone interact. energy: 0.031 local terms energy: -160.002003 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -15.780 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: 222 Temperature: 1.250000 Total energy: -312.103944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.103944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.103944 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -86.521 Base-Backbone interact. energy: -1.046 local terms energy: -167.756476 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -11.248 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: 222 Temperature: 1.300000 Total energy: -220.905876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.905876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.905876 (E_RNA) where: Base-Base interactions energy: -98.810 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.315 local terms energy: -121.781430 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -11.885 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -193.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.211205 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.354 local terms energy: -123.151386 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 6.351 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -763.473922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.473922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.473922 (E_RNA) where: Base-Base interactions energy: -529.637 where: short stacking energy: -209.793 Base-Backbone interact. energy: -2.103 local terms energy: -231.733263 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -66.423 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -721.905148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.905148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.905148 (E_RNA) where: Base-Base interactions energy: -493.967 where: short stacking energy: -216.676 Base-Backbone interact. energy: 0.315 local terms energy: -228.253462 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -60.453 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: 223 Temperature: 1.000000 Total energy: -707.664086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.664086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.664086 (E_RNA) where: Base-Base interactions energy: -467.203 where: short stacking energy: -220.023 Base-Backbone interact. energy: 4.707 local terms energy: -245.168408 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -65.207 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -697.424045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.424045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.424045 (E_RNA) where: Base-Base interactions energy: -471.241 where: short stacking energy: -221.644 Base-Backbone interact. energy: -0.447 local terms energy: -225.736319 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -63.499 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -624.326207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.326207 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -182.894 Base-Backbone interact. energy: -0.754 local terms energy: -197.210056 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.481 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -464.071290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071290 (E_RNA) where: Base-Base interactions energy: -276.377 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.078 local terms energy: -187.616236 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -37.188 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -398.926329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.926329 (E_RNA) where: Base-Base interactions energy: -240.975 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.891 local terms energy: -157.060180 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -25.497 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: 223 Temperature: 1.250000 Total energy: -300.870839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.870839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.870839 (E_RNA) where: Base-Base interactions energy: -151.356 where: short stacking energy: -73.117 Base-Backbone interact. energy: -1.600 local terms energy: -147.914896 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -1.473 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: 223 Temperature: 1.300000 Total energy: -227.308952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.308952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.308952 (E_RNA) where: Base-Base interactions energy: -104.820 where: short stacking energy: -67.157 Base-Backbone interact. energy: -1.557 local terms energy: -120.932313 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: 8.240 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -223.055737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.055737 (E_RNA) where: Base-Base interactions energy: -98.959 where: short stacking energy: -64.697 Base-Backbone interact. energy: 6.449 local terms energy: -130.546574 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 5.360 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -780.790641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.790641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.790641 (E_RNA) where: Base-Base interactions energy: -541.297 where: short stacking energy: -225.541 Base-Backbone interact. energy: -3.558 local terms energy: -235.935257 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -69.775 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -743.529533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.529533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.529533 (E_RNA) where: Base-Base interactions energy: -507.373 where: short stacking energy: -216.747 Base-Backbone interact. energy: -1.094 local terms energy: -235.063287 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -59.771 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -707.057702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.057702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.057702 (E_RNA) where: Base-Base interactions energy: -488.545 where: short stacking energy: -211.047 Base-Backbone interact. energy: -0.900 local terms energy: -217.612851 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -61.996 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: 224 Temperature: 1.050000 Total energy: -684.857645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.857645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857645 (E_RNA) where: Base-Base interactions energy: -452.501 where: short stacking energy: -212.134 Base-Backbone interact. energy: -1.318 local terms energy: -231.038458 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -66.178 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -625.434994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.434994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.434994 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.483 local terms energy: -211.182245 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -43.236 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -455.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.834983 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.291 local terms energy: -185.350321 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -391.699837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.699837 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.467 local terms energy: -152.211127 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -393.587743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.587743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.587743 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -116.125 Base-Backbone interact. energy: -1.652 local terms energy: -166.873222 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -20.830 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: 224 Temperature: 1.300000 Total energy: -254.628363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.628363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.628363 (E_RNA) where: Base-Base interactions energy: -126.360 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.602 local terms energy: -127.665676 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -6.184 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -206.986014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.986014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.986014 (E_RNA) where: Base-Base interactions energy: -80.850 where: short stacking energy: -56.046 Base-Backbone interact. energy: -0.072 local terms energy: -126.063972 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: 7.057 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -769.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.349924 (E_RNA) where: Base-Base interactions energy: -529.198 where: short stacking energy: -219.049 Base-Backbone interact. energy: -1.917 local terms energy: -238.235699 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -63.299 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -745.857172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.857172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.857172 (E_RNA) where: Base-Base interactions energy: -506.452 where: short stacking energy: -219.921 Base-Backbone interact. energy: -0.100 local terms energy: -239.305273 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -65.036 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -712.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.420508 (E_RNA) where: Base-Base interactions energy: -483.723 where: short stacking energy: -211.042 Base-Backbone interact. energy: -0.683 local terms energy: -228.015092 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -58.220 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: 225 Temperature: 1.050000 Total energy: -679.754462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.754462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.754462 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -214.048 Base-Backbone interact. energy: -0.839 local terms energy: -233.170923 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -61.339 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -646.095572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.095572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.095572 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -189.314 Base-Backbone interact. energy: -0.936 local terms energy: -215.343575 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -52.316 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -465.535562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.535562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535562 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.719 local terms energy: -194.764725 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -391.849202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.849202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.849202 (E_RNA) where: Base-Base interactions energy: -220.552 where: short stacking energy: -127.199 Base-Backbone interact. energy: -1.830 local terms energy: -169.468070 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -19.245 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -359.641696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641696 (E_RNA) where: Base-Base interactions energy: -205.205 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.740 local terms energy: -153.696078 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -6.106 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: 225 Temperature: 1.300000 Total energy: -281.399799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.399799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.399799 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -78.513 Base-Backbone interact. energy: -1.554 local terms energy: -160.203793 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -13.542 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -195.301612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.301612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.301612 (E_RNA) where: Base-Base interactions energy: -74.957 where: short stacking energy: -58.119 Base-Backbone interact. energy: 0.241 local terms energy: -120.585044 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 3.181 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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -776.414821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.414821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.414821 (E_RNA) where: Base-Base interactions energy: -551.772 where: short stacking energy: -232.789 Base-Backbone interact. energy: -2.941 local terms energy: -221.701955 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -66.250 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -740.773235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.773235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.773235 (E_RNA) where: Base-Base interactions energy: -499.211 where: short stacking energy: -219.550 Base-Backbone interact. energy: -0.689 local terms energy: -240.873224 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -66.165 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -712.581331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.581331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.581331 (E_RNA) where: Base-Base interactions energy: -484.322 where: short stacking energy: -227.841 Base-Backbone interact. energy: -0.617 local terms energy: -227.642408 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -70.029 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: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -682.570321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.570321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.570321 (E_RNA) where: Base-Base interactions energy: -452.774 where: short stacking energy: -219.086 Base-Backbone interact. energy: -0.666 local terms energy: -229.130201 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -65.043 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -593.642328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642328 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -163.366 Base-Backbone interact. energy: -1.675 local terms energy: -187.252074 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -503.088537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088537 (E_RNA) where: Base-Base interactions energy: -299.768 where: short stacking energy: -151.127 Base-Backbone interact. energy: -1.392 local terms energy: -201.928400 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -384.619385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.619385 (E_RNA) where: Base-Base interactions energy: -222.353 where: short stacking energy: -115.188 Base-Backbone interact. energy: -1.784 local terms energy: -160.481728 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -14.119 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -349.008280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.008280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.008280 (E_RNA) where: Base-Base interactions energy: -186.874 where: short stacking energy: -95.326 Base-Backbone interact. energy: -1.430 local terms energy: -160.704302 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -11.419 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: 226 Temperature: 1.300000 Total energy: -302.792366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.792366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.792366 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -82.462 Base-Backbone interact. energy: -1.749 local terms energy: -125.837346 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 4.982 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -207.840908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.840908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840908 (E_RNA) where: Base-Base interactions energy: -80.098 where: short stacking energy: -55.268 Base-Backbone interact. energy: -1.049 local terms energy: -126.694665 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: 5.830 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -760.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.452182 (E_RNA) where: Base-Base interactions energy: -532.584 where: short stacking energy: -208.500 Base-Backbone interact. energy: -0.885 local terms energy: -226.983771 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -62.771 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -738.153259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.153259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.153259 (E_RNA) where: Base-Base interactions energy: -498.108 where: short stacking energy: -205.698 Base-Backbone interact. energy: -0.685 local terms energy: -239.360139 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -65.866 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: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -700.522591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.522591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.522591 (E_RNA) where: Base-Base interactions energy: -465.993 where: short stacking energy: -229.480 Base-Backbone interact. energy: -0.538 local terms energy: -233.991375 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -72.270 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: 227 Temperature: 1.050000 Total energy: -661.783516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.783516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.783516 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -208.041 Base-Backbone interact. energy: -1.154 local terms energy: -211.738611 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -61.572 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -616.830865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.830865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830865 (E_RNA) where: Base-Base interactions energy: -404.385 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.711 local terms energy: -211.734891 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -44.906 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -457.653895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.653895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653895 (E_RNA) where: Base-Base interactions energy: -274.197 where: short stacking energy: -138.093 Base-Backbone interact. energy: 1.267 local terms energy: -184.723341 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -392.133081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.133081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.133081 (E_RNA) where: Base-Base interactions energy: -235.892 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.556 local terms energy: -155.685241 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.803 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -347.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.590942 (E_RNA) where: Base-Base interactions energy: -191.819 where: short stacking energy: -98.919 Base-Backbone interact. energy: 0.082 local terms energy: -155.853549 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -7.704 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: 227 Temperature: 1.300000 Total energy: -273.986907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.986907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.986907 (E_RNA) where: Base-Base interactions energy: -132.083 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.758 local terms energy: -141.145361 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -17.136 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -205.958811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.958811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.958811 (E_RNA) where: Base-Base interactions energy: -75.601 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.530 local terms energy: -129.828098 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: 7.489 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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -777.246831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.246831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.246831 (E_RNA) where: Base-Base interactions energy: -525.252 where: short stacking energy: -222.489 Base-Backbone interact. energy: -1.293 local terms energy: -250.701544 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -67.137 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -709.360426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.360426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.360426 (E_RNA) where: Base-Base interactions energy: -491.732 where: short stacking energy: -211.904 Base-Backbone interact. energy: 1.207 local terms energy: -218.835543 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -61.466 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -711.064233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.064233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.064233 (E_RNA) where: Base-Base interactions energy: -480.372 where: short stacking energy: -216.408 Base-Backbone interact. energy: -0.769 local terms energy: -229.922681 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -696.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.435273 (E_RNA) where: Base-Base interactions energy: -474.576 where: short stacking energy: -220.182 Base-Backbone interact. energy: -1.045 local terms energy: -220.814963 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -603.199522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199522 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.810 local terms energy: -208.517269 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -45.931 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -487.851124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.851124 (E_RNA) where: Base-Base interactions energy: -287.554 where: short stacking energy: -151.287 Base-Backbone interact. energy: 1.160 local terms energy: -201.457094 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -411.057151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.057151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.057151 (E_RNA) where: Base-Base interactions energy: -248.303 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.501 local terms energy: -162.253356 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -26.347 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -365.356421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.356421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.356421 (E_RNA) where: Base-Base interactions energy: -208.255 where: short stacking energy: -104.607 Base-Backbone interact. energy: -1.881 local terms energy: -155.220355 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -288.072056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.072056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.072056 (E_RNA) where: Base-Base interactions energy: -134.840 where: short stacking energy: -94.373 Base-Backbone interact. energy: 0.031 local terms energy: -153.262683 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -9.632 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: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -262.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.856895 (E_RNA) where: Base-Base interactions energy: -126.478 where: short stacking energy: -77.816 Base-Backbone interact. energy: -1.192 local terms energy: -135.186905 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -1.155 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -756.934926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.934926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.934926 (E_RNA) where: Base-Base interactions energy: -515.537 where: short stacking energy: -222.429 Base-Backbone interact. energy: -1.071 local terms energy: -240.326770 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -723.142111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.142111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.142111 (E_RNA) where: Base-Base interactions energy: -489.628 where: short stacking energy: -229.170 Base-Backbone interact. energy: -2.570 local terms energy: -230.944334 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -66.864 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -725.321821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.321821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.321821 (E_RNA) where: Base-Base interactions energy: -495.562 where: short stacking energy: -239.418 Base-Backbone interact. energy: -0.365 local terms energy: -229.394918 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -70.628 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: 229 Temperature: 1.050000 Total energy: -671.566391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.566391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.566391 (E_RNA) where: Base-Base interactions energy: -464.702 where: short stacking energy: -224.345 Base-Backbone interact. energy: -0.958 local terms energy: -205.905930 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -59.873 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -633.801374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.801374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.801374 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -185.398 Base-Backbone interact. energy: -0.367 local terms energy: -223.357619 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -52.556 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -411.837294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.837294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.837294 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -114.335 Base-Backbone interact. energy: 0.226 local terms energy: -166.068032 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -428.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.041826 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -120.659 Base-Backbone interact. energy: 0.094 local terms energy: -166.641818 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -24.911 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -355.864845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.864845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.864845 (E_RNA) where: Base-Base interactions energy: -197.179 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.545 local terms energy: -158.140794 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -15.159 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: 229 Temperature: 1.300000 Total energy: -289.231516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.231516 (E_RNA) where: Base-Base interactions energy: -154.147 where: short stacking energy: -80.358 Base-Backbone interact. energy: 2.669 local terms energy: -137.753830 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -4.504 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -202.909685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.909685 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -55.441 Base-Backbone interact. energy: -2.765 local terms energy: -134.067889 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -8.017 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -772.331843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.331843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.331843 (E_RNA) where: Base-Base interactions energy: -534.652 where: short stacking energy: -232.747 Base-Backbone interact. energy: 2.069 local terms energy: -239.749153 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -66.061 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -771.022076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.022076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.022076 (E_RNA) where: Base-Base interactions energy: -532.947 where: short stacking energy: -239.630 Base-Backbone interact. energy: -3.752 local terms energy: -234.322735 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -66.437 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -716.159446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.159446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.159446 (E_RNA) where: Base-Base interactions energy: -488.603 where: short stacking energy: -207.479 Base-Backbone interact. energy: -0.473 local terms energy: -227.083875 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -64.869 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -655.498701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.498701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.498701 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -203.153 Base-Backbone interact. energy: -0.861 local terms energy: -214.554784 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -52.358 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -651.730477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.730477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.730477 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.270 local terms energy: -218.176277 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -52.225 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -450.264126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264126 (E_RNA) where: Base-Base interactions energy: -278.575 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.827 local terms energy: -170.862342 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -453.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.575812 (E_RNA) where: Base-Base interactions energy: -265.910 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.709 local terms energy: -186.957033 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -46.131 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -320.693887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.693887 (E_RNA) where: Base-Base interactions energy: -168.932 where: short stacking energy: -97.195 Base-Backbone interact. energy: -1.185 local terms energy: -150.576314 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -7.242 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: 230 Temperature: 1.300000 Total energy: -271.505936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.505936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.505936 (E_RNA) where: Base-Base interactions energy: -137.149 where: short stacking energy: -70.821 Base-Backbone interact. energy: 0.893 local terms energy: -135.249869 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -185.811557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.811557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.811557 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.691 local terms energy: -127.449930 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: 8.224 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -759.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.107499 (E_RNA) where: Base-Base interactions energy: -506.497 where: short stacking energy: -228.208 Base-Backbone interact. energy: -0.617 local terms energy: -251.993680 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -72.234 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -729.021191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.021191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.021191 (E_RNA) where: Base-Base interactions energy: -506.483 where: short stacking energy: -217.949 Base-Backbone interact. energy: -0.988 local terms energy: -221.550260 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -67.490 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -735.568296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.568296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.568296 (E_RNA) where: Base-Base interactions energy: -509.840 where: short stacking energy: -220.983 Base-Backbone interact. energy: 0.921 local terms energy: -226.649645 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -62.042 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: 231 Temperature: 1.050000 Total energy: -639.375798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.375798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.375798 (E_RNA) where: Base-Base interactions energy: -450.601 where: short stacking energy: -202.652 Base-Backbone interact. energy: -1.040 local terms energy: -187.734908 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -47.933 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -653.622290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.622290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.622290 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -192.774 Base-Backbone interact. energy: 1.487 local terms energy: -218.289930 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -58.513 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -455.721682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.721682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.721682 (E_RNA) where: Base-Base interactions energy: -280.505 where: short stacking energy: -137.272 Base-Backbone interact. energy: -3.367 local terms energy: -171.849690 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -435.942491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.942491 (E_RNA) where: Base-Base interactions energy: -267.596 where: short stacking energy: -137.770 Base-Backbone interact. energy: 1.329 local terms energy: -169.675819 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -29.436 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -334.732336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.732336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.732336 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -89.812 Base-Backbone interact. energy: -0.960 local terms energy: -145.761123 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -11.463 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: 231 Temperature: 1.300000 Total energy: -217.891073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.891073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.891073 (E_RNA) where: Base-Base interactions energy: -88.718 where: short stacking energy: -70.510 Base-Backbone interact. energy: -1.598 local terms energy: -127.574580 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -0.228 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -201.228940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.228940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.228940 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -65.215 Base-Backbone interact. energy: 1.389 local terms energy: -127.247762 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: 1.138 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -763.519286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.519286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.519286 (E_RNA) where: Base-Base interactions energy: -521.740 where: short stacking energy: -232.085 Base-Backbone interact. energy: -0.765 local terms energy: -241.014646 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -72.260 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -717.550903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.550903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.550903 (E_RNA) where: Base-Base interactions energy: -480.828 where: short stacking energy: -204.616 Base-Backbone interact. energy: -1.124 local terms energy: -235.599143 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -64.425 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -736.519525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.519525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.519525 (E_RNA) where: Base-Base interactions energy: -496.178 where: short stacking energy: -222.514 Base-Backbone interact. energy: -1.788 local terms energy: -238.553533 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -62.437 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: 232 Temperature: 1.050000 Total energy: -634.298672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.298672 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -202.047 Base-Backbone interact. energy: 0.095 local terms energy: -202.725663 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -54.070 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -644.598615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.598615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.598615 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -201.844 Base-Backbone interact. energy: -1.476 local terms energy: -212.798876 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -56.931 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -475.293210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.293210 (E_RNA) where: Base-Base interactions energy: -273.596 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.763 local terms energy: -200.934144 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -414.817459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.817459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.817459 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.484 local terms energy: -172.281159 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -23.189 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -388.466977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.466977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.466977 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.197 local terms energy: -167.170153 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -17.181 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -242.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.749287 (E_RNA) where: Base-Base interactions energy: -112.454 where: short stacking energy: -60.943 Base-Backbone interact. energy: -1.539 local terms energy: -128.756187 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: 4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -219.989974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.989974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.989974 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.533 local terms energy: -107.012984 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 4.640 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -765.579521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.579521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.579521 (E_RNA) where: Base-Base interactions energy: -511.727 where: short stacking energy: -219.288 Base-Backbone interact. energy: 0.101 local terms energy: -253.954058 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -73.309 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -746.303873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.303873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.303873 (E_RNA) where: Base-Base interactions energy: -515.106 where: short stacking energy: -228.418 Base-Backbone interact. energy: -0.989 local terms energy: -230.209053 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -70.836 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -710.082498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.082498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.082498 (E_RNA) where: Base-Base interactions energy: -478.765 where: short stacking energy: -215.239 Base-Backbone interact. energy: -0.269 local terms energy: -231.048395 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -62.031 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: 233 Temperature: 1.050000 Total energy: -664.401051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.401051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.401051 (E_RNA) where: Base-Base interactions energy: -453.027 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.904 local terms energy: -210.469323 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -44.019 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -648.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.616397 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -191.725 Base-Backbone interact. energy: -2.093 local terms energy: -214.875416 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -50.000 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -464.988763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.988763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.988763 (E_RNA) where: Base-Base interactions energy: -284.895 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.231 local terms energy: -179.862448 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -346.998819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.998819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.998819 (E_RNA) where: Base-Base interactions energy: -186.675 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.878 local terms energy: -159.445644 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -17.304 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -393.956837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.956837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.956837 (E_RNA) where: Base-Base interactions energy: -236.992 where: short stacking energy: -114.918 Base-Backbone interact. energy: -1.950 local terms energy: -155.014840 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -18.896 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -237.839842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.839842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839842 (E_RNA) where: Base-Base interactions energy: -93.695 where: short stacking energy: -68.388 Base-Backbone interact. energy: -1.790 local terms energy: -142.354704 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: 6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -197.473613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.473613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.473613 (E_RNA) where: Base-Base interactions energy: -71.950 where: short stacking energy: -59.292 Base-Backbone interact. energy: -0.428 local terms energy: -125.095556 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: 7.677 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -769.686748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.686748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.686748 (E_RNA) where: Base-Base interactions energy: -515.573 where: short stacking energy: -238.067 Base-Backbone interact. energy: -0.477 local terms energy: -253.637251 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -71.180 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -730.442076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.442076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.442076 (E_RNA) where: Base-Base interactions energy: -498.143 where: short stacking energy: -224.683 Base-Backbone interact. energy: -2.945 local terms energy: -229.354373 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -58.246 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -715.926993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.926993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.926993 (E_RNA) where: Base-Base interactions energy: -483.005 where: short stacking energy: -228.698 Base-Backbone interact. energy: -1.180 local terms energy: -231.742319 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -63.661 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: 234 Temperature: 1.050000 Total energy: -677.607868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.607868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.607868 (E_RNA) where: Base-Base interactions energy: -463.429 where: short stacking energy: -214.163 Base-Backbone interact. energy: -1.298 local terms energy: -212.881072 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.556 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -648.160027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.160027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.160027 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -199.731 Base-Backbone interact. energy: -0.912 local terms energy: -207.938604 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -56.271 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -467.567780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.567780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.567780 (E_RNA) where: Base-Base interactions energy: -293.008 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.474 local terms energy: -174.085070 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -29.269 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -438.455121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.455121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.455121 (E_RNA) where: Base-Base interactions energy: -266.743 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.511 local terms energy: -171.200430 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -31.295 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: 234 Temperature: 1.250000 Total energy: -379.046567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.046567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.046567 (E_RNA) where: Base-Base interactions energy: -226.088 where: short stacking energy: -107.458 Base-Backbone interact. energy: -2.644 local terms energy: -150.314790 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -7.781 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: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -218.658783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.658783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.658783 (E_RNA) where: Base-Base interactions energy: -88.575 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.336 local terms energy: -129.747947 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -240.277889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.277889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.277889 (E_RNA) where: Base-Base interactions energy: -95.400 where: short stacking energy: -66.358 Base-Backbone interact. energy: -2.666 local terms energy: -142.212359 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -0.420 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -769.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.656539 (E_RNA) where: Base-Base interactions energy: -520.901 where: short stacking energy: -228.090 Base-Backbone interact. energy: -0.369 local terms energy: -248.386377 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -72.248 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -743.690259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.690259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.690259 (E_RNA) where: Base-Base interactions energy: -507.178 where: short stacking energy: -215.519 Base-Backbone interact. energy: 2.895 local terms energy: -239.407268 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -68.146 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -700.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.297190 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -197.901 Base-Backbone interact. energy: -0.762 local terms energy: -233.826178 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -60.436 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: 235 Temperature: 1.050000 Total energy: -685.587940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.587940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.587940 (E_RNA) where: Base-Base interactions energy: -467.254 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.737 local terms energy: -217.596998 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -56.697 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -658.412873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.412873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.412873 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -191.433 Base-Backbone interact. energy: -0.527 local terms energy: -221.129482 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -53.791 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -465.945084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.945084 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.829 local terms energy: -192.559686 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -36.201 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -427.479621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.479621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.479621 (E_RNA) where: Base-Base interactions energy: -251.640 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.689 local terms energy: -175.151081 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.119 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: 235 Temperature: 1.250000 Total energy: -382.611854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.611854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.611854 (E_RNA) where: Base-Base interactions energy: -226.401 where: short stacking energy: -100.518 Base-Backbone interact. energy: -1.094 local terms energy: -155.116711 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -14.982 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -201.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.702728 (E_RNA) where: Base-Base interactions energy: -75.182 where: short stacking energy: -61.807 Base-Backbone interact. energy: 1.502 local terms energy: -128.022748 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -189.868476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.868476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.868476 (E_RNA) where: Base-Base interactions energy: -66.511 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.730 local terms energy: -122.627980 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: 0.086 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -765.264944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.264944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.264944 (E_RNA) where: Base-Base interactions energy: -521.374 where: short stacking energy: -227.209 Base-Backbone interact. energy: -1.444 local terms energy: -242.446402 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -69.241 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -736.653225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.653225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.653225 (E_RNA) where: Base-Base interactions energy: -495.615 where: short stacking energy: -224.685 Base-Backbone interact. energy: -0.883 local terms energy: -240.155069 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -65.155 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -705.845868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.845868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.845868 (E_RNA) where: Base-Base interactions energy: -465.412 where: short stacking energy: -218.771 Base-Backbone interact. energy: -0.244 local terms energy: -240.189773 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -65.260 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: 236 Temperature: 1.050000 Total energy: -700.387080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.387080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.387080 (E_RNA) where: Base-Base interactions energy: -471.751 where: short stacking energy: -199.081 Base-Backbone interact. energy: -0.443 local terms energy: -228.192378 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -57.091 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -640.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.664474 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -189.155 Base-Backbone interact. energy: -0.178 local terms energy: -214.965172 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -46.406 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -502.636922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.636922 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.534 local terms energy: -215.813626 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -43.564 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -411.032402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.032402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.032402 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -125.547 Base-Backbone interact. energy: -0.083 local terms energy: -157.657060 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -17.252 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: 236 Temperature: 1.250000 Total energy: -389.845018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.845018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.845018 (E_RNA) where: Base-Base interactions energy: -233.487 where: short stacking energy: -129.695 Base-Backbone interact. energy: -3.049 local terms energy: -153.308214 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -21.945 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: 236 Temperature: 1.300000 Total energy: -217.017159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.017159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.017159 (E_RNA) where: Base-Base interactions energy: -68.576 where: short stacking energy: -56.348 Base-Backbone interact. energy: 1.279 local terms energy: -149.720271 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -2.271 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -203.542947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.542947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.542947 (E_RNA) where: Base-Base interactions energy: -75.466 where: short stacking energy: -68.238 Base-Backbone interact. energy: -1.083 local terms energy: -126.994500 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -0.370 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -773.737179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.737179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.737179 (E_RNA) where: Base-Base interactions energy: -546.703 where: short stacking energy: -226.891 Base-Backbone interact. energy: -1.753 local terms energy: -225.281412 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -65.688 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -743.313861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.313861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.313861 (E_RNA) where: Base-Base interactions energy: -505.513 where: short stacking energy: -222.888 Base-Backbone interact. energy: -1.616 local terms energy: -236.184326 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -61.137 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -709.440415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.440415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.440415 (E_RNA) where: Base-Base interactions energy: -471.646 where: short stacking energy: -216.499 Base-Backbone interact. energy: -1.133 local terms energy: -236.661086 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -65.696 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: 237 Temperature: 1.050000 Total energy: -696.286750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.286750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.286750 (E_RNA) where: Base-Base interactions energy: -477.405 where: short stacking energy: -205.141 Base-Backbone interact. energy: -2.240 local terms energy: -216.642618 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -60.510 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -657.318520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.318520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.318520 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -194.495 Base-Backbone interact. energy: 0.842 local terms energy: -229.540060 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -54.522 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -435.665307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.665307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.665307 (E_RNA) where: Base-Base interactions energy: -237.555 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.274 local terms energy: -197.836351 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -28.852 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -409.176918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.176918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.176918 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -115.318 Base-Backbone interact. energy: -2.316 local terms energy: -153.875911 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -10.335 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: 237 Temperature: 1.250000 Total energy: -352.671513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.671513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.671513 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -96.599 Base-Backbone interact. energy: -1.385 local terms energy: -169.316709 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -14.763 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: 237 Temperature: 1.300000 Total energy: -220.949030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.949030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.949030 (E_RNA) where: Base-Base interactions energy: -76.645 where: short stacking energy: -62.286 Base-Backbone interact. energy: -0.599 local terms energy: -143.704186 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -1.830 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -206.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.174543 (E_RNA) where: Base-Base interactions energy: -91.083 where: short stacking energy: -63.232 Base-Backbone interact. energy: 0.541 local terms energy: -115.632763 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: 6.432 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -762.055483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.055483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.055483 (E_RNA) where: Base-Base interactions energy: -516.624 where: short stacking energy: -230.492 Base-Backbone interact. energy: -0.638 local terms energy: -244.794081 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -66.363 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -759.549911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.549911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.549911 (E_RNA) where: Base-Base interactions energy: -517.623 where: short stacking energy: -219.554 Base-Backbone interact. energy: -1.562 local terms energy: -240.364827 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -63.015 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -724.660328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.660328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.660328 (E_RNA) where: Base-Base interactions energy: -492.119 where: short stacking energy: -218.545 Base-Backbone interact. energy: -1.463 local terms energy: -231.078733 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -674.413152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.413152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.413152 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -192.616 Base-Backbone interact. energy: -1.282 local terms energy: -234.308621 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -58.558 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -659.668121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.668121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668121 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -212.084 Base-Backbone interact. energy: -0.180 local terms energy: -233.564471 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -62.204 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -448.303022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.303022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.303022 (E_RNA) where: Base-Base interactions energy: -283.424 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.303 local terms energy: -164.576293 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -28.042 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -415.660215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.660215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.660215 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -106.728 Base-Backbone interact. energy: -2.603 local terms energy: -169.197582 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -24.591 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: 238 Temperature: 1.250000 Total energy: -350.254045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.254045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254045 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.499 local terms energy: -146.029291 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -14.510 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: 238 Temperature: 1.300000 Total energy: -218.237872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237872 (E_RNA) where: Base-Base interactions energy: -76.346 where: short stacking energy: -67.065 Base-Backbone interact. energy: 0.694 local terms energy: -142.586412 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -8.511 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -242.816298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.816298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.816298 (E_RNA) where: Base-Base interactions energy: -96.893 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.754 local terms energy: -145.169920 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -7.647 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -771.111539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.111539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.111539 (E_RNA) where: Base-Base interactions energy: -516.268 where: short stacking energy: -216.814 Base-Backbone interact. energy: -0.071 local terms energy: -254.772277 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -69.384 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -752.990336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.990336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.990336 (E_RNA) where: Base-Base interactions energy: -517.862 where: short stacking energy: -223.873 Base-Backbone interact. energy: -1.960 local terms energy: -233.168166 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -70.408 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -712.970946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.970946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.970946 (E_RNA) where: Base-Base interactions energy: -482.236 where: short stacking energy: -217.870 Base-Backbone interact. energy: -0.903 local terms energy: -229.832214 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -64.945 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -665.927840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.927840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.927840 (E_RNA) where: Base-Base interactions energy: -448.328 where: short stacking energy: -194.022 Base-Backbone interact. energy: -0.526 local terms energy: -217.073893 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -57.559 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -667.647210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.647210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.647210 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -212.220 Base-Backbone interact. energy: -0.757 local terms energy: -221.758378 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -58.108 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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -437.391240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.391240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.391240 (E_RNA) where: Base-Base interactions energy: -256.216 where: short stacking energy: -131.492 Base-Backbone interact. energy: -0.637 local terms energy: -180.537878 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -33.439 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -386.785218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.785218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.785218 (E_RNA) where: Base-Base interactions energy: -213.295 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.622 local terms energy: -172.867615 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -23.079 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: 239 Temperature: 1.250000 Total energy: -353.327750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.327750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.327750 (E_RNA) where: Base-Base interactions energy: -200.147 where: short stacking energy: -103.849 Base-Backbone interact. energy: 0.685 local terms energy: -153.865869 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -14.388 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: 239 Temperature: 1.300000 Total energy: -222.257128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.257128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.257128 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.552 local terms energy: -143.729032 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -11.919 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -188.627526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.627526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.627526 (E_RNA) where: Base-Base interactions energy: -58.491 where: short stacking energy: -44.734 Base-Backbone interact. energy: -0.655 local terms energy: -129.481787 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -2.422 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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -773.564761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.564761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.564761 (E_RNA) where: Base-Base interactions energy: -518.199 where: short stacking energy: -241.455 Base-Backbone interact. energy: -1.458 local terms energy: -253.907625 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -70.487 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -732.167556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.167556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.167556 (E_RNA) where: Base-Base interactions energy: -514.750 where: short stacking energy: -210.434 Base-Backbone interact. energy: -0.484 local terms energy: -216.933892 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -62.011 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -704.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.748533 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -223.388 Base-Backbone interact. energy: -0.241 local terms energy: -226.344309 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -65.350 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: 240 Temperature: 1.050000 Total energy: -708.605839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.605839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.605839 (E_RNA) where: Base-Base interactions energy: -468.450 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.849 local terms energy: -239.306782 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -58.559 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -644.008707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.008707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.008707 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -198.962 Base-Backbone interact. energy: -0.985 local terms energy: -202.207811 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -54.480 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -458.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.645003 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.929 local terms energy: -188.561173 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -424.054959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.054959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.054959 (E_RNA) where: Base-Base interactions energy: -259.895 where: short stacking energy: -123.120 Base-Backbone interact. energy: 3.314 local terms energy: -167.473626 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -24.843 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: 240 Temperature: 1.250000 Total energy: -405.166045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.166045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.166045 (E_RNA) where: Base-Base interactions energy: -236.944 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.889 local terms energy: -167.333019 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -28.936 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -231.278837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.278837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.278837 (E_RNA) where: Base-Base interactions energy: -103.055 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.555 local terms energy: -127.669028 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -213.249663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.249663 (E_RNA) where: Base-Base interactions energy: -73.307 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.593 local terms energy: -139.350217 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -6.168 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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -755.821780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.821780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.821780 (E_RNA) where: Base-Base interactions energy: -506.973 where: short stacking energy: -237.629 Base-Backbone interact. energy: -2.298 local terms energy: -246.550454 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -68.986 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -740.720480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.720480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.720480 (E_RNA) where: Base-Base interactions energy: -510.481 where: short stacking energy: -220.740 Base-Backbone interact. energy: -0.339 local terms energy: -229.900840 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -63.551 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -717.136876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.136876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.136876 (E_RNA) where: Base-Base interactions energy: -496.414 where: short stacking energy: -200.898 Base-Backbone interact. energy: -0.899 local terms energy: -219.823039 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -64.124 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: 241 Temperature: 1.050000 Total energy: -678.160883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.160883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.160883 (E_RNA) where: Base-Base interactions energy: -467.304 where: short stacking energy: -209.079 Base-Backbone interact. energy: -1.668 local terms energy: -209.188550 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -57.552 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -659.746763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.746763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.746763 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -207.088 Base-Backbone interact. energy: -1.008 local terms energy: -228.133728 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -60.125 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -440.154715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.154715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.154715 (E_RNA) where: Base-Base interactions energy: -272.494 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.526 local terms energy: -167.134696 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -30.796 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -408.149130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.149130 (E_RNA) where: Base-Base interactions energy: -247.482 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.472 local terms energy: -160.194720 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -391.525130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.525130 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.762 local terms energy: -168.407284 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -30.879 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -222.798082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.798082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.798082 (E_RNA) where: Base-Base interactions energy: -91.905 where: short stacking energy: -80.009 Base-Backbone interact. energy: 0.075 local terms energy: -130.968022 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -209.368137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.368137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.368137 (E_RNA) where: Base-Base interactions energy: -62.569 where: short stacking energy: -54.624 Base-Backbone interact. energy: 1.099 local terms energy: -147.898208 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: 1.767 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -770.255739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.255739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.255739 (E_RNA) where: Base-Base interactions energy: -534.579 where: short stacking energy: -238.190 Base-Backbone interact. energy: -0.783 local terms energy: -234.894243 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -65.518 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -741.027833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.027833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.027833 (E_RNA) where: Base-Base interactions energy: -495.516 where: short stacking energy: -208.072 Base-Backbone interact. energy: -0.984 local terms energy: -244.528130 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -65.224 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -720.759798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.759798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.759798 (E_RNA) where: Base-Base interactions energy: -495.098 where: short stacking energy: -209.245 Base-Backbone interact. energy: -0.131 local terms energy: -225.531255 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -56.386 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -689.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.819465 (E_RNA) where: Base-Base interactions energy: -459.803 where: short stacking energy: -200.983 Base-Backbone interact. energy: -0.599 local terms energy: -229.417921 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -65.327 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -639.711601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.711601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.711601 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -194.894 Base-Backbone interact. energy: -0.796 local terms energy: -212.474118 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -59.107 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -460.070462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.070462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.070462 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.294 local terms energy: -166.911950 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -377.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161218 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -99.651 Base-Backbone interact. energy: 1.831 local terms energy: -163.485823 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -17.881 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -414.219982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.219982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.219982 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.687 local terms energy: -163.830900 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -20.460 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -210.778016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.778016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.778016 (E_RNA) where: Base-Base interactions energy: -85.256 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.959 local terms energy: -124.563620 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: 8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -217.130575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.130575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.130575 (E_RNA) where: Base-Base interactions energy: -81.276 where: short stacking energy: -76.675 Base-Backbone interact. energy: 4.675 local terms energy: -140.529810 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -1.116 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -769.360486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.360486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.360486 (E_RNA) where: Base-Base interactions energy: -516.621 where: short stacking energy: -217.513 Base-Backbone interact. energy: -1.446 local terms energy: -251.292869 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -739.576492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.576492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.576492 (E_RNA) where: Base-Base interactions energy: -494.826 where: short stacking energy: -213.700 Base-Backbone interact. energy: -2.109 local terms energy: -242.641395 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -722.652113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.652113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.652113 (E_RNA) where: Base-Base interactions energy: -496.949 where: short stacking energy: -200.409 Base-Backbone interact. energy: -1.153 local terms energy: -224.550575 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -61.007 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -677.244655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.244655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.244655 (E_RNA) where: Base-Base interactions energy: -456.770 where: short stacking energy: -219.207 Base-Backbone interact. energy: 0.011 local terms energy: -220.485507 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -70.267 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -668.323853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.323853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.323853 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -214.968 Base-Backbone interact. energy: -0.938 local terms energy: -226.019163 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -64.946 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -480.193638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193638 (E_RNA) where: Base-Base interactions energy: -299.019 where: short stacking energy: -154.694 Base-Backbone interact. energy: -1.605 local terms energy: -179.569978 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -391.561616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.561616 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -124.166 Base-Backbone interact. energy: -1.156 local terms energy: -161.497193 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -16.506 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -386.459216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.459216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.459216 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -116.755 Base-Backbone interact. energy: -1.839 local terms energy: -140.191635 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -16.758 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -206.847939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.847939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.847939 (E_RNA) where: Base-Base interactions energy: -86.682 where: short stacking energy: -73.180 Base-Backbone interact. energy: 0.517 local terms energy: -120.682200 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -199.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.191945 (E_RNA) where: Base-Base interactions energy: -78.381 where: short stacking energy: -62.017 Base-Backbone interact. energy: 1.280 local terms energy: -122.090132 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 6.134 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -766.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.786751 (E_RNA) where: Base-Base interactions energy: -506.613 where: short stacking energy: -222.232 Base-Backbone interact. energy: -1.846 local terms energy: -258.328121 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -66.915 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: 244 Temperature: 0.950000 Total energy: -735.784332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.784332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.784332 (E_RNA) where: Base-Base interactions energy: -498.949 where: short stacking energy: -210.607 Base-Backbone interact. energy: -2.558 local terms energy: -234.277335 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -60.815 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -721.788415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.788415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.788415 (E_RNA) where: Base-Base interactions energy: -490.032 where: short stacking energy: -208.326 Base-Backbone interact. energy: -0.775 local terms energy: -230.981151 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -55.403 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -691.774312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.774312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.774312 (E_RNA) where: Base-Base interactions energy: -484.973 where: short stacking energy: -209.554 Base-Backbone interact. energy: -0.159 local terms energy: -206.642869 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -57.616 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -675.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.830864 (E_RNA) where: Base-Base interactions energy: -462.055 where: short stacking energy: -200.424 Base-Backbone interact. energy: 1.137 local terms energy: -214.912838 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -55.103 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -490.759472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.759472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.759472 (E_RNA) where: Base-Base interactions energy: -301.036 where: short stacking energy: -153.138 Base-Backbone interact. energy: 0.283 local terms energy: -190.007030 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -41.866 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -395.187040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.187040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187040 (E_RNA) where: Base-Base interactions energy: -236.624 where: short stacking energy: -123.276 Base-Backbone interact. energy: -1.655 local terms energy: -156.908121 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -19.064 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: 244 Temperature: 1.250000 Total energy: -387.833092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.833092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.833092 (E_RNA) where: Base-Base interactions energy: -229.672 where: short stacking energy: -120.750 Base-Backbone interact. energy: -1.551 local terms energy: -156.610346 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -294.336227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.336227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.336227 (E_RNA) where: Base-Base interactions energy: -147.340 where: short stacking energy: -96.273 Base-Backbone interact. energy: 0.001 local terms energy: -146.997576 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -15.135 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -244.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.898213 (E_RNA) where: Base-Base interactions energy: -112.489 where: short stacking energy: -83.220 Base-Backbone interact. energy: -1.004 local terms energy: -131.404611 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -14.289 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -762.603978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.603978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.603978 (E_RNA) where: Base-Base interactions energy: -511.044 where: short stacking energy: -234.012 Base-Backbone interact. energy: -1.065 local terms energy: -250.494726 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -68.644 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -762.660417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.660417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.660417 (E_RNA) where: Base-Base interactions energy: -522.061 where: short stacking energy: -238.768 Base-Backbone interact. energy: -0.963 local terms energy: -239.636741 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -69.417 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -711.954130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.954130 (E_RNA) where: Base-Base interactions energy: -476.154 where: short stacking energy: -203.962 Base-Backbone interact. energy: -1.486 local terms energy: -234.313810 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -59.468 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -665.844335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.844335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.844335 (E_RNA) where: Base-Base interactions energy: -462.552 where: short stacking energy: -216.760 Base-Backbone interact. energy: -0.751 local terms energy: -202.541758 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -665.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.550629 (E_RNA) where: Base-Base interactions energy: -459.313 where: short stacking energy: -201.394 Base-Backbone interact. energy: 0.585 local terms energy: -206.822411 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -52.606 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -503.637400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.637400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637400 (E_RNA) where: Base-Base interactions energy: -306.347 where: short stacking energy: -175.019 Base-Backbone interact. energy: 0.764 local terms energy: -198.054427 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -44.605 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -433.032239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.032239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.032239 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -141.367 Base-Backbone interact. energy: 2.182 local terms energy: -166.634682 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -27.439 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: 245 Temperature: 1.250000 Total energy: -385.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.549285 (E_RNA) where: Base-Base interactions energy: -224.539 where: short stacking energy: -117.468 Base-Backbone interact. energy: -1.309 local terms energy: -159.701275 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -22.850 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: 245 Temperature: 1.300000 Total energy: -206.381413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.381413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.381413 (E_RNA) where: Base-Base interactions energy: -76.915 where: short stacking energy: -63.772 Base-Backbone interact. energy: -1.903 local terms energy: -127.563536 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: 6.750 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -220.531467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.531467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.531467 (E_RNA) where: Base-Base interactions energy: -101.426 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.028 local terms energy: -119.077164 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -3.193 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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -751.599979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.599979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.599979 (E_RNA) where: Base-Base interactions energy: -522.343 where: short stacking energy: -222.241 Base-Backbone interact. energy: -0.189 local terms energy: -229.068145 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -63.889 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -749.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.242875 (E_RNA) where: Base-Base interactions energy: -514.743 where: short stacking energy: -226.709 Base-Backbone interact. energy: 0.527 local terms energy: -235.027065 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -65.240 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -720.426988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.426988 (E_RNA) where: Base-Base interactions energy: -494.721 where: short stacking energy: -209.857 Base-Backbone interact. energy: -2.041 local terms energy: -223.665107 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -54.445 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -680.767821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.767821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.767821 (E_RNA) where: Base-Base interactions energy: -451.991 where: short stacking energy: -197.246 Base-Backbone interact. energy: -1.181 local terms energy: -227.595691 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -59.280 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -644.289714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.289714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.289714 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -174.999 Base-Backbone interact. energy: -1.256 local terms energy: -217.957943 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -51.407 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -483.814476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.814476 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.750 local terms energy: -173.846540 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -382.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538662 (E_RNA) where: Base-Base interactions energy: -212.759 where: short stacking energy: -110.012 Base-Backbone interact. energy: 0.844 local terms energy: -170.623962 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -24.150 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -377.546706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.546706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.546706 (E_RNA) where: Base-Base interactions energy: -243.930 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.950 local terms energy: -132.666982 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -16.774 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: 246 Temperature: 1.300000 Total energy: -225.446127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.446127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.446127 (E_RNA) where: Base-Base interactions energy: -95.688 where: short stacking energy: -66.912 Base-Backbone interact. energy: -1.680 local terms energy: -128.078195 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: 1.562 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -206.090051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.090051 (E_RNA) where: Base-Base interactions energy: -79.202 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.951 local terms energy: -125.937292 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -1.388 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -757.126026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.126026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.126026 (E_RNA) where: Base-Base interactions energy: -517.064 where: short stacking energy: -215.161 Base-Backbone interact. energy: -0.970 local terms energy: -239.092190 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -65.898 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: 247 Temperature: 0.950000 Total energy: -744.213085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.213085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.213085 (E_RNA) where: Base-Base interactions energy: -503.945 where: short stacking energy: -219.882 Base-Backbone interact. energy: -2.250 local terms energy: -238.018617 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -69.998 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -717.062014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.062014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.062014 (E_RNA) where: Base-Base interactions energy: -493.821 where: short stacking energy: -209.724 Base-Backbone interact. energy: -3.626 local terms energy: -219.614821 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -62.870 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -688.194888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.194888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.194888 (E_RNA) where: Base-Base interactions energy: -471.432 where: short stacking energy: -221.620 Base-Backbone interact. energy: -0.228 local terms energy: -216.535497 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -62.094 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -644.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.022323 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -192.069 Base-Backbone interact. energy: -0.781 local terms energy: -213.875232 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -52.780 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -523.533638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533638 (E_RNA) where: Base-Base interactions energy: -330.318 where: short stacking energy: -157.873 Base-Backbone interact. energy: 0.160 local terms energy: -193.375651 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -394.842559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.842559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.842559 (E_RNA) where: Base-Base interactions energy: -226.899 where: short stacking energy: -114.775 Base-Backbone interact. energy: 5.365 local terms energy: -173.308421 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -27.184 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -440.344613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.344613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344613 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -131.180 Base-Backbone interact. energy: 0.146 local terms energy: -182.808497 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -29.397 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: 247 Temperature: 1.300000 Total energy: -209.430946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430946 (E_RNA) where: Base-Base interactions energy: -71.320 where: short stacking energy: -61.479 Base-Backbone interact. energy: 0.184 local terms energy: -138.295556 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: 4.819 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -258.535017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.535017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.535017 (E_RNA) where: Base-Base interactions energy: -127.065 where: short stacking energy: -69.396 Base-Backbone interact. energy: -1.181 local terms energy: -130.289371 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: 0.840 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -747.905095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.905095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.905095 (E_RNA) where: Base-Base interactions energy: -522.646 where: short stacking energy: -215.029 Base-Backbone interact. energy: -0.707 local terms energy: -224.551640 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -63.640 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: 248 Temperature: 0.950000 Total energy: -723.756827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.756827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.756827 (E_RNA) where: Base-Base interactions energy: -489.339 where: short stacking energy: -220.109 Base-Backbone interact. energy: -0.534 local terms energy: -233.883110 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -67.406 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -727.220363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.220363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.220363 (E_RNA) where: Base-Base interactions energy: -483.716 where: short stacking energy: -231.099 Base-Backbone interact. energy: -1.194 local terms energy: -242.310330 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -59.729 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -674.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.465693 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -201.707 Base-Backbone interact. energy: -2.082 local terms energy: -214.616369 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -64.732 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -652.777715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.777715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.777715 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -194.126 Base-Backbone interact. energy: 0.056 local terms energy: -212.304049 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -57.293 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -529.530652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530652 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.347 local terms energy: -196.480970 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -51.533 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -433.065234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.065234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.065234 (E_RNA) where: Base-Base interactions energy: -271.037 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.350 local terms energy: -161.678174 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -33.257 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: 248 Temperature: 1.250000 Total energy: -359.384632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.384632 (E_RNA) where: Base-Base interactions energy: -201.505 where: short stacking energy: -95.649 Base-Backbone interact. energy: -1.518 local terms energy: -156.360970 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -14.573 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -258.472676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.472676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.472676 (E_RNA) where: Base-Base interactions energy: -112.336 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.972 local terms energy: -145.164313 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -215.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.639812 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -77.550 Base-Backbone interact. energy: 3.581 local terms energy: -141.006800 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: 5.761 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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -776.080967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.080967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.080967 (E_RNA) where: Base-Base interactions energy: -523.084 where: short stacking energy: -234.969 Base-Backbone interact. energy: -1.022 local terms energy: -251.974452 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -73.633 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: 249 Temperature: 0.950000 Total energy: -713.962667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.962667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.962667 (E_RNA) where: Base-Base interactions energy: -476.087 where: short stacking energy: -223.263 Base-Backbone interact. energy: -1.669 local terms energy: -236.206889 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -64.311 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -709.876201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.876201 (E_RNA) where: Base-Base interactions energy: -488.125 where: short stacking energy: -212.073 Base-Backbone interact. energy: -1.078 local terms energy: -220.673488 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -55.259 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -676.348738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.348738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.348738 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.589 local terms energy: -228.683732 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -54.828 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -649.222450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.222450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.222450 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -193.726 Base-Backbone interact. energy: -1.558 local terms energy: -210.220845 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -47.367 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -479.534427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.534427 (E_RNA) where: Base-Base interactions energy: -272.382 where: short stacking energy: -137.472 Base-Backbone interact. energy: 1.485 local terms energy: -208.637693 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -30.799 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -463.932282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.932282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.932282 (E_RNA) where: Base-Base interactions energy: -286.843 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.587 local terms energy: -176.502360 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -32.468 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: 249 Temperature: 1.250000 Total energy: -279.005345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.005345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.005345 (E_RNA) where: Base-Base interactions energy: -147.639 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.900 local terms energy: -130.466302 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -289.200943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.200943 (E_RNA) where: Base-Base interactions energy: -151.070 where: short stacking energy: -89.586 Base-Backbone interact. energy: -2.739 local terms energy: -135.391227 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -211.947111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.947111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.947111 (E_RNA) where: Base-Base interactions energy: -100.268 where: short stacking energy: -74.588 Base-Backbone interact. energy: 1.884 local terms energy: -113.563635 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: 1.290 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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -757.440898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.440898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.440898 (E_RNA) where: Base-Base interactions energy: -509.221 where: short stacking energy: -230.052 Base-Backbone interact. energy: -1.916 local terms energy: -246.304445 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -70.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -755.966677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.966677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.966677 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -224.292 Base-Backbone interact. energy: -0.730 local terms energy: -252.409421 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -70.117 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -725.849955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.849955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.849955 (E_RNA) where: Base-Base interactions energy: -492.406 where: short stacking energy: -218.007 Base-Backbone interact. energy: -2.738 local terms energy: -230.705645 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -66.723 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -699.314557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.314557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.314557 (E_RNA) where: Base-Base interactions energy: -470.575 where: short stacking energy: -228.294 Base-Backbone interact. energy: -1.093 local terms energy: -227.646471 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -72.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -637.245128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.245128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.245128 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -203.620 Base-Backbone interact. energy: 1.117 local terms energy: -215.194916 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -54.923 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -482.041329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041329 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -155.702 Base-Backbone interact. energy: 0.484 local terms energy: -202.419881 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -37.649 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -452.229214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.229214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.229214 (E_RNA) where: Base-Base interactions energy: -277.219 where: short stacking energy: -125.334 Base-Backbone interact. energy: 4.641 local terms energy: -179.651436 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -36.754 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: 250 Temperature: 1.250000 Total energy: -310.232354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.232354 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.884 local terms energy: -151.122434 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -6.879 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -259.680683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.680683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.680683 (E_RNA) where: Base-Base interactions energy: -95.327 where: short stacking energy: -77.118 Base-Backbone interact. energy: -0.735 local terms energy: -163.618899 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -206.640406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.640406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.640406 (E_RNA) where: Base-Base interactions energy: -72.579 where: short stacking energy: -56.646 Base-Backbone interact. energy: 0.275 local terms energy: -134.337066 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -0.660 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -743.250889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.250889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.250889 (E_RNA) where: Base-Base interactions energy: -514.426 where: short stacking energy: -211.490 Base-Backbone interact. energy: -0.102 local terms energy: -228.722242 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -61.796 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -744.608710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.608710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.608710 (E_RNA) where: Base-Base interactions energy: -506.346 where: short stacking energy: -221.672 Base-Backbone interact. energy: 0.205 local terms energy: -238.467468 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -66.470 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -721.122235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.122235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.122235 (E_RNA) where: Base-Base interactions energy: -489.720 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.634 local terms energy: -230.767939 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -58.215 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -699.334568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.334568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.334568 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -201.708 Base-Backbone interact. energy: -0.826 local terms energy: -247.886529 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -65.127 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -643.034788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.034788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.034788 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -188.099 Base-Backbone interact. energy: -0.581 local terms energy: -214.692344 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -53.770 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -471.585488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585488 (E_RNA) where: Base-Base interactions energy: -273.526 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.776 local terms energy: -197.283149 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -435.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.846669 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -124.064 Base-Backbone interact. energy: 1.544 local terms energy: -171.039576 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -28.369 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: 251 Temperature: 1.250000 Total energy: -288.348688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.348688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.348688 (E_RNA) where: Base-Base interactions energy: -161.523 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.348 local terms energy: -126.478282 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -9.359 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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -253.777465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.777465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.777465 (E_RNA) where: Base-Base interactions energy: -104.778 where: short stacking energy: -73.027 Base-Backbone interact. energy: -1.386 local terms energy: -147.613368 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -198.737517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.737517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.737517 (E_RNA) where: Base-Base interactions energy: -83.821 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.433 local terms energy: -114.483793 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 4.780 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -741.883198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.883198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.883198 (E_RNA) where: Base-Base interactions energy: -497.327 where: short stacking energy: -212.031 Base-Backbone interact. energy: -0.359 local terms energy: -244.197102 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -64.427 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: 252 Temperature: 0.950000 Total energy: -718.258101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.258101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.258101 (E_RNA) where: Base-Base interactions energy: -492.113 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.684 local terms energy: -225.461416 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -55.752 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -713.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.618258 (E_RNA) where: Base-Base interactions energy: -497.082 where: short stacking energy: -202.172 Base-Backbone interact. energy: -0.957 local terms energy: -215.579625 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -65.439 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -678.935091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.935091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.935091 (E_RNA) where: Base-Base interactions energy: -462.792 where: short stacking energy: -204.615 Base-Backbone interact. energy: -1.767 local terms energy: -214.376078 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -56.061 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -617.119998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.119998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119998 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -203.900 Base-Backbone interact. energy: -1.002 local terms energy: -201.985729 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -46.217 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -499.047829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.047829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047829 (E_RNA) where: Base-Base interactions energy: -299.831 where: short stacking energy: -147.889 Base-Backbone interact. energy: -1.428 local terms energy: -197.788562 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -37.387 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -462.606509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.606509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.606509 (E_RNA) where: Base-Base interactions energy: -281.509 where: short stacking energy: -159.328 Base-Backbone interact. energy: -1.072 local terms energy: -180.026201 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.249 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: 252 Temperature: 1.250000 Total energy: -275.951898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.951898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.951898 (E_RNA) where: Base-Base interactions energy: -130.621 where: short stacking energy: -80.639 Base-Backbone interact. energy: -2.446 local terms energy: -142.884394 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: 6.649 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: 252 Temperature: 1.300000 Total energy: -239.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889336 (E_RNA) where: Base-Base interactions energy: -94.716 where: short stacking energy: -72.775 Base-Backbone interact. energy: -1.249 local terms energy: -143.924647 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -5.272 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -207.763659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.763659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.763659 (E_RNA) where: Base-Base interactions energy: -64.838 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.013 local terms energy: -142.912616 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: 2.482 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -744.141137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.141137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.141137 (E_RNA) where: Base-Base interactions energy: -514.109 where: short stacking energy: -237.060 Base-Backbone interact. energy: -0.239 local terms energy: -229.793765 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -66.767 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -758.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.899487 (E_RNA) where: Base-Base interactions energy: -504.487 where: short stacking energy: -236.833 Base-Backbone interact. energy: 0.818 local terms energy: -255.230033 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -75.079 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -711.403742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.403742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.403742 (E_RNA) where: Base-Base interactions energy: -490.006 where: short stacking energy: -211.471 Base-Backbone interact. energy: -1.351 local terms energy: -220.046866 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -684.019192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.019192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.019192 (E_RNA) where: Base-Base interactions energy: -464.064 where: short stacking energy: -204.210 Base-Backbone interact. energy: -1.146 local terms energy: -218.809888 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -63.182 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -599.272428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272428 (E_RNA) where: Base-Base interactions energy: -382.454 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.723 local terms energy: -216.095612 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -44.949 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -498.825002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.825002 (E_RNA) where: Base-Base interactions energy: -308.422 where: short stacking energy: -145.321 Base-Backbone interact. energy: 0.520 local terms energy: -190.923640 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -31.210 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -457.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.922220 (E_RNA) where: Base-Base interactions energy: -275.482 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.304 local terms energy: -182.136922 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -37.795 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: 253 Temperature: 1.250000 Total energy: -279.620745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.620745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.620745 (E_RNA) where: Base-Base interactions energy: -134.000 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.863 local terms energy: -144.758019 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -4.480 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: 253 Temperature: 1.300000 Total energy: -223.613278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.613278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.613278 (E_RNA) where: Base-Base interactions energy: -82.684 where: short stacking energy: -64.974 Base-Backbone interact. energy: -0.677 local terms energy: -140.252035 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -1.098 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -218.623069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623069 (E_RNA) where: Base-Base interactions energy: -85.259 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.197 local terms energy: -133.166299 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: 8.359 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: 254 Temperature: 0.900000 Total energy: -757.842360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.842360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.842360 (E_RNA) where: Base-Base interactions energy: -517.180 where: short stacking energy: -257.373 Base-Backbone interact. energy: -0.633 local terms energy: -240.029065 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -72.253 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -715.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.945754 (E_RNA) where: Base-Base interactions energy: -494.859 where: short stacking energy: -221.760 Base-Backbone interact. energy: -0.234 local terms energy: -220.851970 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -62.217 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -718.953700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.953700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.953700 (E_RNA) where: Base-Base interactions energy: -487.989 where: short stacking energy: -217.416 Base-Backbone interact. energy: -0.193 local terms energy: -230.772362 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -64.552 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: 254 Temperature: 1.050000 Total energy: -667.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.275620 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -199.680 Base-Backbone interact. energy: 1.802 local terms energy: -221.062708 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -64.049 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -626.100069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.100069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.100069 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.765 local terms energy: -195.517122 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -46.647 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -490.744615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.744615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.744615 (E_RNA) where: Base-Base interactions energy: -311.547 where: short stacking energy: -158.714 Base-Backbone interact. energy: -1.329 local terms energy: -177.868187 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -26.919 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -447.795191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.795191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.795191 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -132.221 Base-Backbone interact. energy: 0.886 local terms energy: -193.817769 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -34.201 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: 254 Temperature: 1.250000 Total energy: -331.867364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.867364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.867364 (E_RNA) where: Base-Base interactions energy: -177.878 where: short stacking energy: -108.219 Base-Backbone interact. energy: 1.118 local terms energy: -155.107072 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -10.740 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -209.504400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.504400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.504400 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -61.534 Base-Backbone interact. energy: 0.315 local terms energy: -135.649355 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: 2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -203.429300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.429300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.429300 (E_RNA) where: Base-Base interactions energy: -79.208 where: short stacking energy: -58.620 Base-Backbone interact. energy: -1.438 local terms energy: -122.783286 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: 5.342 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: 255 Temperature: 0.900000 Total energy: -739.221446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.221446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.221446 (E_RNA) where: Base-Base interactions energy: -486.236 where: short stacking energy: -239.086 Base-Backbone interact. energy: -0.710 local terms energy: -252.274850 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -68.479 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -731.968074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.968074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.968074 (E_RNA) where: Base-Base interactions energy: -501.160 where: short stacking energy: -216.674 Base-Backbone interact. energy: 0.068 local terms energy: -230.876114 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -62.990 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -730.997176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.997176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.997176 (E_RNA) where: Base-Base interactions energy: -488.136 where: short stacking energy: -210.379 Base-Backbone interact. energy: -0.728 local terms energy: -242.132853 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -62.630 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: 255 Temperature: 1.050000 Total energy: -688.771088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.771088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.771088 (E_RNA) where: Base-Base interactions energy: -471.837 where: short stacking energy: -200.703 Base-Backbone interact. energy: -1.033 local terms energy: -215.901751 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -57.058 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -630.921380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.921380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.921380 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -199.381 Base-Backbone interact. energy: -0.824 local terms energy: -207.404075 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -56.097 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -515.890017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.890017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890017 (E_RNA) where: Base-Base interactions energy: -326.488 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.547 local terms energy: -188.854873 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -401.783726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.783726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783726 (E_RNA) where: Base-Base interactions energy: -240.135 where: short stacking energy: -115.200 Base-Backbone interact. energy: 0.388 local terms energy: -162.037032 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -20.116 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: 255 Temperature: 1.250000 Total energy: -317.313324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.313324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.313324 (E_RNA) where: Base-Base interactions energy: -177.726 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.739 local terms energy: -138.848848 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -8.023 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -212.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.747180 (E_RNA) where: Base-Base interactions energy: -82.844 where: short stacking energy: -66.330 Base-Backbone interact. energy: 0.803 local terms energy: -130.705616 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -219.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259382 (E_RNA) where: Base-Base interactions energy: -88.971 where: short stacking energy: -47.548 Base-Backbone interact. energy: 0.041 local terms energy: -130.329371 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: 16.130 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -734.292498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.292498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.292498 (E_RNA) where: Base-Base interactions energy: -501.959 where: short stacking energy: -233.772 Base-Backbone interact. energy: -0.536 local terms energy: -231.798103 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -60.838 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -734.310778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.310778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.310778 (E_RNA) where: Base-Base interactions energy: -491.462 where: short stacking energy: -238.399 Base-Backbone interact. energy: -0.612 local terms energy: -242.237401 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -66.283 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -718.303019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.303019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.303019 (E_RNA) where: Base-Base interactions energy: -484.579 where: short stacking energy: -207.301 Base-Backbone interact. energy: 1.073 local terms energy: -234.796913 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -69.103 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: 256 Temperature: 1.050000 Total energy: -701.549400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.549400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.549400 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -201.891 Base-Backbone interact. energy: 0.719 local terms energy: -219.303125 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -54.508 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -631.544120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.544120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.544120 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -195.608 Base-Backbone interact. energy: -1.473 local terms energy: -184.903097 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -52.960 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -530.815973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815973 (E_RNA) where: Base-Base interactions energy: -339.590 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.823 local terms energy: -190.402332 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -43.310 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -429.400944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.400944 (E_RNA) where: Base-Base interactions energy: -257.241 where: short stacking energy: -127.919 Base-Backbone interact. energy: 0.725 local terms energy: -172.884313 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -24.597 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: 256 Temperature: 1.250000 Total energy: -286.050259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.050259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.050259 (E_RNA) where: Base-Base interactions energy: -136.810 where: short stacking energy: -99.172 Base-Backbone interact. energy: 0.066 local terms energy: -149.306053 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -12.706 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: 256 Temperature: 1.300000 Total energy: -212.770383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.770383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.770383 (E_RNA) where: Base-Base interactions energy: -96.486 where: short stacking energy: -74.862 Base-Backbone interact. energy: -1.330 local terms energy: -114.954366 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: 4.070 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -215.010734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.010734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.010734 (E_RNA) where: Base-Base interactions energy: -97.329 where: short stacking energy: -68.186 Base-Backbone interact. energy: 0.646 local terms energy: -118.327753 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: 1.238 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -744.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.730140 (E_RNA) where: Base-Base interactions energy: -495.087 where: short stacking energy: -241.280 Base-Backbone interact. energy: 0.100 local terms energy: -249.743015 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -69.924 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -755.062598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.062598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.062598 (E_RNA) where: Base-Base interactions energy: -496.655 where: short stacking energy: -248.464 Base-Backbone interact. energy: -0.419 local terms energy: -257.988322 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -75.351 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -724.705161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.705161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.705161 (E_RNA) where: Base-Base interactions energy: -483.865 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.546 local terms energy: -240.293897 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -67.137 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: 257 Temperature: 1.050000 Total energy: -699.519901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.519901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519901 (E_RNA) where: Base-Base interactions energy: -479.856 where: short stacking energy: -214.423 Base-Backbone interact. energy: -1.905 local terms energy: -217.759274 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -61.864 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -617.296822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.296822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.296822 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -190.499 Base-Backbone interact. energy: -1.416 local terms energy: -203.458389 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -48.747 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -510.516126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.516126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.516126 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -149.234 Base-Backbone interact. energy: -2.242 local terms energy: -188.820508 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.452 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -439.267276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.267276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.267276 (E_RNA) where: Base-Base interactions energy: -273.514 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.285 local terms energy: -165.468157 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -32.766 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -236.394556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.394556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.394556 (E_RNA) where: Base-Base interactions energy: -89.214 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.998 local terms energy: -146.181748 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -0.383 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -287.173573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.173573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173573 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -89.091 Base-Backbone interact. energy: -1.180 local terms energy: -127.559804 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -2.401 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -199.697265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.697265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.697265 (E_RNA) where: Base-Base interactions energy: -61.797 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.785 local terms energy: -137.115588 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: 9.218 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: 258 Temperature: 0.900000 Total energy: -746.106312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.106312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.106312 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -218.253 Base-Backbone interact. energy: -0.445 local terms energy: -233.481754 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -59.764 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -738.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.623323 (E_RNA) where: Base-Base interactions energy: -507.413 where: short stacking energy: -229.207 Base-Backbone interact. energy: -0.457 local terms energy: -230.753001 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -63.368 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -715.596634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.596634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.596634 (E_RNA) where: Base-Base interactions energy: -500.772 where: short stacking energy: -206.101 Base-Backbone interact. energy: 0.252 local terms energy: -215.077170 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -61.071 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: 258 Temperature: 1.050000 Total energy: -697.654721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.654721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.654721 (E_RNA) where: Base-Base interactions energy: -464.824 where: short stacking energy: -203.134 Base-Backbone interact. energy: -1.957 local terms energy: -230.873543 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -63.588 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -613.862955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.862955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.862955 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -184.542 Base-Backbone interact. energy: 0.028 local terms energy: -204.463053 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -48.378 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -515.513210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.513210 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.416 local terms energy: -194.293200 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -29.225 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -443.379351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.379351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.379351 (E_RNA) where: Base-Base interactions energy: -267.472 where: short stacking energy: -124.821 Base-Backbone interact. energy: -1.395 local terms energy: -174.513159 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -31.310 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -264.812185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.812185 (E_RNA) where: Base-Base interactions energy: -119.709 where: short stacking energy: -74.706 Base-Backbone interact. energy: 0.710 local terms energy: -145.813659 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -1.384 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -294.490460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.490460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.490460 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.232 local terms energy: -139.826508 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -2.926 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -203.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169999 (E_RNA) where: Base-Base interactions energy: -81.696 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.498 local terms energy: -120.975826 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: 6.341 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: 259 Temperature: 0.900000 Total energy: -760.745652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.745652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.745652 (E_RNA) where: Base-Base interactions energy: -517.518 where: short stacking energy: -244.716 Base-Backbone interact. energy: -0.280 local terms energy: -242.948180 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -75.612 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -736.131834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.131834 (E_RNA) where: Base-Base interactions energy: -496.084 where: short stacking energy: -215.357 Base-Backbone interact. energy: -0.166 local terms energy: -239.881483 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -67.187 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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -714.632953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.632953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.632953 (E_RNA) where: Base-Base interactions energy: -487.295 where: short stacking energy: -225.509 Base-Backbone interact. energy: -1.283 local terms energy: -226.054399 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -58.093 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: 259 Temperature: 1.050000 Total energy: -698.862215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.862215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.862215 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -209.320 Base-Backbone interact. energy: -0.571 local terms energy: -225.598285 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -58.470 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -592.062441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062441 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -178.128 Base-Backbone interact. energy: 1.173 local terms energy: -176.992933 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -37.657 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -485.355710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.355710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.355710 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -139.414 Base-Backbone interact. energy: -1.239 local terms energy: -184.213019 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -25.833 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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -440.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.425135 (E_RNA) where: Base-Base interactions energy: -277.383 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.333 local terms energy: -162.709089 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -27.264 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -388.628535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.628535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.628535 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.984 local terms energy: -162.743048 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -17.695 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -288.005816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.005816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.005816 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -79.544 Base-Backbone interact. energy: 4.880 local terms energy: -146.582902 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -9.417 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -209.621393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.621393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.621393 (E_RNA) where: Base-Base interactions energy: -79.562 where: short stacking energy: -52.592 Base-Backbone interact. energy: 1.337 local terms energy: -131.395895 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: 0.689 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -764.510283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.510283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.510283 (E_RNA) where: Base-Base interactions energy: -524.014 where: short stacking energy: -222.434 Base-Backbone interact. energy: 0.594 local terms energy: -241.089800 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -70.898 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -770.091110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.091110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.091110 (E_RNA) where: Base-Base interactions energy: -506.431 where: short stacking energy: -233.728 Base-Backbone interact. energy: -0.864 local terms energy: -262.795606 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -75.831 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -712.591504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.591504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.591504 (E_RNA) where: Base-Base interactions energy: -480.967 where: short stacking energy: -217.116 Base-Backbone interact. energy: 1.084 local terms energy: -232.708139 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -64.904 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -684.646953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.646953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.646953 (E_RNA) where: Base-Base interactions energy: -458.775 where: short stacking energy: -198.397 Base-Backbone interact. energy: -3.258 local terms energy: -222.613419 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -62.120 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -609.087153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.087153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087153 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -188.584 Base-Backbone interact. energy: -0.455 local terms energy: -211.213485 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -52.850 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -512.349730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.349730 (E_RNA) where: Base-Base interactions energy: -313.104 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.822 local terms energy: -198.424013 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -44.112 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -434.142894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.142894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.142894 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -154.809 Base-Backbone interact. energy: 0.155 local terms energy: -166.455645 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -34.368 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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -400.341017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.341017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.341017 (E_RNA) where: Base-Base interactions energy: -256.653 where: short stacking energy: -127.244 Base-Backbone interact. energy: -1.129 local terms energy: -142.559517 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -17.990 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -319.467197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.467197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.467197 (E_RNA) where: Base-Base interactions energy: -161.200 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.391 local terms energy: -157.876343 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -22.053 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -187.273370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.273370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.273370 (E_RNA) where: Base-Base interactions energy: -70.428 where: short stacking energy: -68.326 Base-Backbone interact. energy: -0.730 local terms energy: -116.115408 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: 0.108 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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -759.919628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.919628 (E_RNA) where: Base-Base interactions energy: -516.268 where: short stacking energy: -227.699 Base-Backbone interact. energy: -1.575 local terms energy: -242.077417 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -63.685 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -761.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.292025 (E_RNA) where: Base-Base interactions energy: -505.738 where: short stacking energy: -229.369 Base-Backbone interact. energy: -0.412 local terms energy: -255.141974 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -77.187 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -718.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.419052 (E_RNA) where: Base-Base interactions energy: -493.377 where: short stacking energy: -212.495 Base-Backbone interact. energy: -0.054 local terms energy: -224.987250 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -63.414 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -684.680590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.680590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.680590 (E_RNA) where: Base-Base interactions energy: -460.544 where: short stacking energy: -220.686 Base-Backbone interact. energy: -0.364 local terms energy: -223.772087 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -59.859 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -606.109715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109715 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -173.828 Base-Backbone interact. energy: -2.012 local terms energy: -205.550440 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -52.013 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -468.647119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647119 (E_RNA) where: Base-Base interactions energy: -309.887 where: short stacking energy: -118.789 Base-Backbone interact. energy: 0.063 local terms energy: -158.823853 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -448.880644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.880644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.880644 (E_RNA) where: Base-Base interactions energy: -290.988 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.465 local terms energy: -157.427711 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -27.467 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -384.906929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.906929 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.073 local terms energy: -151.759932 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -24.776 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -253.527291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.527291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.527291 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -82.142 Base-Backbone interact. energy: -0.348 local terms energy: -126.789297 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -2.214 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -219.949297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.949297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.949297 (E_RNA) where: Base-Base interactions energy: -80.147 where: short stacking energy: -65.722 Base-Backbone interact. energy: -1.255 local terms energy: -138.547454 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -3.730 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -758.616210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.616210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.616210 (E_RNA) where: Base-Base interactions energy: -522.994 where: short stacking energy: -218.646 Base-Backbone interact. energy: -1.096 local terms energy: -234.525884 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -68.144 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -752.347306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.347306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.347306 (E_RNA) where: Base-Base interactions energy: -510.269 where: short stacking energy: -227.630 Base-Backbone interact. energy: -0.624 local terms energy: -241.454675 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -74.414 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -725.314321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.314321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.314321 (E_RNA) where: Base-Base interactions energy: -491.661 where: short stacking energy: -188.262 Base-Backbone interact. energy: 0.170 local terms energy: -233.822861 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -54.687 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -655.211620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.211620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.211620 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -189.415 Base-Backbone interact. energy: -1.517 local terms energy: -209.273378 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -47.006 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -640.239738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.239738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.239738 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -177.516 Base-Backbone interact. energy: 0.930 local terms energy: -216.336981 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -54.704 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -455.473237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.473237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473237 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.189 local terms energy: -176.213746 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -24.004 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -445.718874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.718874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.718874 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -132.771 Base-Backbone interact. energy: 0.978 local terms energy: -195.287204 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -32.877 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -435.225100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.225100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225100 (E_RNA) where: Base-Base interactions energy: -276.719 where: short stacking energy: -128.635 Base-Backbone interact. energy: -1.156 local terms energy: -157.350523 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -15.454 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -264.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.737232 (E_RNA) where: Base-Base interactions energy: -126.666 where: short stacking energy: -88.495 Base-Backbone interact. energy: 1.069 local terms energy: -139.140207 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -8.816 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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -204.768033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.768033 (E_RNA) where: Base-Base interactions energy: -95.204 where: short stacking energy: -75.047 Base-Backbone interact. energy: -0.592 local terms energy: -108.971925 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: 5.538 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -759.854290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.854290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.854290 (E_RNA) where: Base-Base interactions energy: -527.938 where: short stacking energy: -234.036 Base-Backbone interact. energy: -0.323 local terms energy: -231.593463 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -61.868 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -735.577382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.577382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.577382 (E_RNA) where: Base-Base interactions energy: -492.515 where: short stacking energy: -210.678 Base-Backbone interact. energy: -0.823 local terms energy: -242.238552 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -65.269 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -721.190828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.190828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.190828 (E_RNA) where: Base-Base interactions energy: -491.654 where: short stacking energy: -204.735 Base-Backbone interact. energy: 0.642 local terms energy: -230.178829 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -55.494 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -685.968874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.968874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.968874 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -199.739 Base-Backbone interact. energy: 0.407 local terms energy: -238.758674 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -60.169 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -640.615755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.615755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.615755 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -198.522 Base-Backbone interact. energy: -0.721 local terms energy: -230.676491 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -62.402 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: 263 Temperature: 1.150000 Total energy: -491.719476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.719476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719476 (E_RNA) where: Base-Base interactions energy: -308.618 where: short stacking energy: -168.064 Base-Backbone interact. energy: 1.242 local terms energy: -184.343154 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -40.097 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -392.882465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.882465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.882465 (E_RNA) where: Base-Base interactions energy: -227.884 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.774 local terms energy: -164.223789 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -18.039 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -411.260912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.260912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.260912 (E_RNA) where: Base-Base interactions energy: -248.033 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.028 local terms energy: -163.199591 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -30.432 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -267.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.782313 (E_RNA) where: Base-Base interactions energy: -126.960 where: short stacking energy: -81.258 Base-Backbone interact. energy: -1.362 local terms energy: -139.460630 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: 3.972 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -235.342419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342419 (E_RNA) where: Base-Base interactions energy: -109.054 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.161 local terms energy: -126.127629 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -7.398 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -758.638457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.638457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.638457 (E_RNA) where: Base-Base interactions energy: -526.053 where: short stacking energy: -223.335 Base-Backbone interact. energy: -0.060 local terms energy: -232.525775 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -61.358 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -748.246247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.246247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.246247 (E_RNA) where: Base-Base interactions energy: -513.779 where: short stacking energy: -222.488 Base-Backbone interact. energy: -0.016 local terms energy: -234.451173 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -73.326 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -716.677961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.677961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.677961 (E_RNA) where: Base-Base interactions energy: -489.397 where: short stacking energy: -215.844 Base-Backbone interact. energy: -0.528 local terms energy: -226.752595 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -64.883 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: 264 Temperature: 1.050000 Total energy: -708.991980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.991980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.991980 (E_RNA) where: Base-Base interactions energy: -478.960 where: short stacking energy: -204.052 Base-Backbone interact. energy: -1.382 local terms energy: -228.649368 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -62.117 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -651.961051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.961051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.961051 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -215.518 Base-Backbone interact. energy: 0.184 local terms energy: -207.111935 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -59.359 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: 264 Temperature: 1.150000 Total energy: -453.941488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.941488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.941488 (E_RNA) where: Base-Base interactions energy: -268.747 where: short stacking energy: -143.106 Base-Backbone interact. energy: 0.346 local terms energy: -185.540950 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -429.717766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.717766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.717766 (E_RNA) where: Base-Base interactions energy: -279.327 where: short stacking energy: -120.498 Base-Backbone interact. energy: 3.903 local terms energy: -154.294043 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -15.756 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -380.079776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.079776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.079776 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -127.137 Base-Backbone interact. energy: -0.589 local terms energy: -153.183548 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -16.352 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -240.735666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.735666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.735666 (E_RNA) where: Base-Base interactions energy: -109.930 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.258 local terms energy: -130.547519 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: 5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -314.355469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.355469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.355469 (E_RNA) where: Base-Base interactions energy: -182.796 where: short stacking energy: -107.852 Base-Backbone interact. energy: -1.296 local terms energy: -130.263955 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -12.658 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -749.160687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.160687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.160687 (E_RNA) where: Base-Base interactions energy: -527.001 where: short stacking energy: -231.758 Base-Backbone interact. energy: -0.372 local terms energy: -221.787927 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -61.428 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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -746.761530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.761530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.761530 (E_RNA) where: Base-Base interactions energy: -508.107 where: short stacking energy: -235.658 Base-Backbone interact. energy: -0.114 local terms energy: -238.540753 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -720.977784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.977784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.977784 (E_RNA) where: Base-Base interactions energy: -481.443 where: short stacking energy: -224.246 Base-Backbone interact. energy: -1.295 local terms energy: -238.240038 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -64.170 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: 265 Temperature: 1.050000 Total energy: -697.250619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.250619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.250619 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -195.902 Base-Backbone interact. energy: -0.679 local terms energy: -224.650491 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -59.607 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -616.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.928494 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -186.360 Base-Backbone interact. energy: -0.367 local terms energy: -203.368274 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.238 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: 265 Temperature: 1.150000 Total energy: -447.655926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655926 (E_RNA) where: Base-Base interactions energy: -275.189 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.366 local terms energy: -172.101375 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -434.434141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.434141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.434141 (E_RNA) where: Base-Base interactions energy: -284.053 where: short stacking energy: -148.213 Base-Backbone interact. energy: 3.488 local terms energy: -153.869657 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -22.164 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -372.052820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.052820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.052820 (E_RNA) where: Base-Base interactions energy: -217.302 where: short stacking energy: -120.888 Base-Backbone interact. energy: -1.030 local terms energy: -153.720584 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -24.096 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -227.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.666569 (E_RNA) where: Base-Base interactions energy: -89.588 where: short stacking energy: -81.585 Base-Backbone interact. energy: -1.846 local terms energy: -136.232310 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -278.639963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639963 (E_RNA) where: Base-Base interactions energy: -145.072 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.955 local terms energy: -132.612853 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -9.893 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: 266 Temperature: 0.900000 Total energy: -761.502410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.502410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.502410 (E_RNA) where: Base-Base interactions energy: -504.225 where: short stacking energy: -243.745 Base-Backbone interact. energy: -1.463 local terms energy: -255.814049 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -74.724 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -745.242338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.242338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.242338 (E_RNA) where: Base-Base interactions energy: -508.184 where: short stacking energy: -212.797 Base-Backbone interact. energy: -0.771 local terms energy: -236.287824 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -62.197 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -715.563202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.563202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.563202 (E_RNA) where: Base-Base interactions energy: -491.445 where: short stacking energy: -205.436 Base-Backbone interact. energy: -0.533 local terms energy: -223.585551 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -682.637481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.637481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.637481 (E_RNA) where: Base-Base interactions energy: -463.922 where: short stacking energy: -210.541 Base-Backbone interact. energy: -1.572 local terms energy: -217.143616 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -59.791 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -602.193119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193119 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -193.381 Base-Backbone interact. energy: -0.629 local terms energy: -205.585578 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -51.516 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: 266 Temperature: 1.150000 Total energy: -477.947067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.947067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.947067 (E_RNA) where: Base-Base interactions energy: -292.148 where: short stacking energy: -138.606 Base-Backbone interact. energy: 1.188 local terms energy: -186.986684 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -450.038662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038662 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.830 local terms energy: -162.769377 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -19.369 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -355.696239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.696239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.696239 (E_RNA) where: Base-Base interactions energy: -212.008 where: short stacking energy: -104.763 Base-Backbone interact. energy: -0.479 local terms energy: -143.210005 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -13.625 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -311.988522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.988522 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -99.946 Base-Backbone interact. energy: 0.450 local terms energy: -136.786335 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -8.757 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -211.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.202846 (E_RNA) where: Base-Base interactions energy: -71.783 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.957 local terms energy: -138.462600 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -8.144 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: 267 Temperature: 0.900000 Total energy: -751.317449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.317449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.317449 (E_RNA) where: Base-Base interactions energy: -505.569 where: short stacking energy: -234.400 Base-Backbone interact. energy: -0.752 local terms energy: -244.995994 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -72.668 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -737.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.652791 (E_RNA) where: Base-Base interactions energy: -505.321 where: short stacking energy: -233.983 Base-Backbone interact. energy: -0.635 local terms energy: -231.695982 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -69.308 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -702.890609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.890609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.890609 (E_RNA) where: Base-Base interactions energy: -479.608 where: short stacking energy: -220.531 Base-Backbone interact. energy: -0.229 local terms energy: -223.053109 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -63.620 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -691.020646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.020646 (E_RNA) where: Base-Base interactions energy: -456.982 where: short stacking energy: -213.671 Base-Backbone interact. energy: -3.259 local terms energy: -230.779523 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -61.119 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -616.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.722302 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -187.956 Base-Backbone interact. energy: -1.852 local terms energy: -208.685543 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -47.849 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -447.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.565498 (E_RNA) where: Base-Base interactions energy: -269.327 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.506 local terms energy: -177.732322 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -29.215 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -456.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.710449 (E_RNA) where: Base-Base interactions energy: -281.016 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.719 local terms energy: -174.974943 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -28.479 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -377.168870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.168870 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -111.551 Base-Backbone interact. energy: 0.116 local terms energy: -158.347137 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -9.201 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -339.767869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.767869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.767869 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -105.556 Base-Backbone interact. energy: 1.434 local terms energy: -134.026145 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -13.539 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -195.764073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.764073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764073 (E_RNA) where: Base-Base interactions energy: -84.358 where: short stacking energy: -66.419 Base-Backbone interact. energy: -1.239 local terms energy: -110.167067 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -3.470 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -759.477919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.477919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.477919 (E_RNA) where: Base-Base interactions energy: -524.038 where: short stacking energy: -229.202 Base-Backbone interact. energy: -1.128 local terms energy: -234.311909 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -67.121 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -764.521725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.521725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.521725 (E_RNA) where: Base-Base interactions energy: -518.811 where: short stacking energy: -234.958 Base-Backbone interact. energy: -0.367 local terms energy: -245.343613 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -74.660 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -717.887264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.887264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.887264 (E_RNA) where: Base-Base interactions energy: -483.560 where: short stacking energy: -221.314 Base-Backbone interact. energy: -0.520 local terms energy: -233.807743 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -66.432 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -675.414629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.414629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.414629 (E_RNA) where: Base-Base interactions energy: -466.451 where: short stacking energy: -208.518 Base-Backbone interact. energy: -1.040 local terms energy: -207.923959 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -55.755 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -601.353127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353127 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -195.204 Base-Backbone interact. energy: -2.584 local terms energy: -199.574016 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -47.847 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -474.737456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.737456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737456 (E_RNA) where: Base-Base interactions energy: -288.339 where: short stacking energy: -144.036 Base-Backbone interact. energy: -1.057 local terms energy: -185.342112 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -35.396 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -412.800930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.800930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.800930 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -125.631 Base-Backbone interact. energy: -2.008 local terms energy: -168.817937 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -30.142 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -431.747604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.747604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.747604 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.448 local terms energy: -173.027556 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -30.727 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -339.167166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.167166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.167166 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -112.353 Base-Backbone interact. energy: 0.177 local terms energy: -128.977161 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -12.280 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -209.781335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.781335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.781335 (E_RNA) where: Base-Base interactions energy: -84.099 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.592 local terms energy: -125.090245 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -6.912 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -758.562205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.562205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.562205 (E_RNA) where: Base-Base interactions energy: -506.064 where: short stacking energy: -212.880 Base-Backbone interact. energy: -1.936 local terms energy: -250.562490 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -66.488 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -761.139816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.139816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.139816 (E_RNA) where: Base-Base interactions energy: -519.852 where: short stacking energy: -235.416 Base-Backbone interact. energy: 0.148 local terms energy: -241.435928 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -73.624 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -718.719303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.719303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.719303 (E_RNA) where: Base-Base interactions energy: -482.192 where: short stacking energy: -208.894 Base-Backbone interact. energy: 3.055 local terms energy: -239.582384 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -64.002 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -651.845498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.845498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.845498 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -199.276 Base-Backbone interact. energy: -0.216 local terms energy: -215.106263 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.934 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -637.023627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.023627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.023627 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -187.214 Base-Backbone interact. energy: -0.457 local terms energy: -218.553113 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -56.780 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -484.276076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276076 (E_RNA) where: Base-Base interactions energy: -280.740 where: short stacking energy: -128.272 Base-Backbone interact. energy: -1.977 local terms energy: -201.559518 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -30.738 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -437.102409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.102409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.102409 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -135.526 Base-Backbone interact. energy: -1.789 local terms energy: -170.609610 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -31.000 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -440.458862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.458862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.458862 (E_RNA) where: Base-Base interactions energy: -269.728 where: short stacking energy: -116.466 Base-Backbone interact. energy: -2.233 local terms energy: -168.498437 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -18.442 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -358.297661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.297661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.297661 (E_RNA) where: Base-Base interactions energy: -215.217 where: short stacking energy: -108.049 Base-Backbone interact. energy: 0.336 local terms energy: -143.416848 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -212.478777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.478777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.478777 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -60.608 Base-Backbone interact. energy: -0.729 local terms energy: -139.488679 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -3.478 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -764.736799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.736799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.736799 (E_RNA) where: Base-Base interactions energy: -532.795 where: short stacking energy: -225.488 Base-Backbone interact. energy: -0.009 local terms energy: -231.933308 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -63.962 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -756.118707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.118707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.118707 (E_RNA) where: Base-Base interactions energy: -509.434 where: short stacking energy: -228.858 Base-Backbone interact. energy: 0.823 local terms energy: -247.508066 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -71.377 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -690.512616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512616 (E_RNA) where: Base-Base interactions energy: -477.782 where: short stacking energy: -209.983 Base-Backbone interact. energy: -1.579 local terms energy: -211.151179 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -54.999 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: 270 Temperature: 1.050000 Total energy: -704.544304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.544304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.544304 (E_RNA) where: Base-Base interactions energy: -477.808 where: short stacking energy: -222.989 Base-Backbone interact. energy: -1.520 local terms energy: -225.215959 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -70.642 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -630.423140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.423140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.423140 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -181.265 Base-Backbone interact. energy: 0.129 local terms energy: -220.613332 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -58.628 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -463.684336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.684336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.684336 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -143.176 Base-Backbone interact. energy: -1.578 local terms energy: -164.169876 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -27.167 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -447.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.379443 (E_RNA) where: Base-Base interactions energy: -269.234 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.125 local terms energy: -178.020774 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -21.297 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -441.308182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.308182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308182 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.533 local terms energy: -181.253554 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -37.937 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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -295.788137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.788137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.788137 (E_RNA) where: Base-Base interactions energy: -155.174 where: short stacking energy: -88.009 Base-Backbone interact. energy: -1.191 local terms energy: -139.423216 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -5.402 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -229.811485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.811485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.811485 (E_RNA) where: Base-Base interactions energy: -103.490 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.282 local terms energy: -126.038844 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: 6.144 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -761.962892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.962892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.962892 (E_RNA) where: Base-Base interactions energy: -516.597 where: short stacking energy: -227.198 Base-Backbone interact. energy: -1.330 local terms energy: -244.035471 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -63.620 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -761.533826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.533826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.533826 (E_RNA) where: Base-Base interactions energy: -505.919 where: short stacking energy: -232.832 Base-Backbone interact. energy: -1.529 local terms energy: -254.086092 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -75.613 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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -680.913381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.913381 (E_RNA) where: Base-Base interactions energy: -447.070 where: short stacking energy: -206.320 Base-Backbone interact. energy: -2.109 local terms energy: -231.734090 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -56.364 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: 271 Temperature: 1.050000 Total energy: -684.309377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.309377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.309377 (E_RNA) where: Base-Base interactions energy: -460.242 where: short stacking energy: -199.658 Base-Backbone interact. energy: -1.174 local terms energy: -222.893587 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -60.167 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -638.903199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.903199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.903199 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -195.904 Base-Backbone interact. energy: -1.375 local terms energy: -230.874728 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -53.017 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: 271 Temperature: 1.150000 Total energy: -469.592358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.592358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.592358 (E_RNA) where: Base-Base interactions energy: -299.264 where: short stacking energy: -141.046 Base-Backbone interact. energy: -1.393 local terms energy: -168.935595 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -403.665721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.665721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.665721 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.871 local terms energy: -155.369265 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -15.287 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -441.131461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.131461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131461 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.286 local terms energy: -175.038537 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -28.303 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -268.375714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.375714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.375714 (E_RNA) where: Base-Base interactions energy: -124.720 where: short stacking energy: -71.133 Base-Backbone interact. energy: -0.366 local terms energy: -143.289602 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -5.113 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -252.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.932263 (E_RNA) where: Base-Base interactions energy: -134.527 where: short stacking energy: -76.967 Base-Backbone interact. energy: -0.327 local terms energy: -118.077460 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: 3.710 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -748.288564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.288564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.288564 (E_RNA) where: Base-Base interactions energy: -517.068 where: short stacking energy: -209.523 Base-Backbone interact. energy: -1.045 local terms energy: -230.175216 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -64.868 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -757.563736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.563736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.563736 (E_RNA) where: Base-Base interactions energy: -512.735 where: short stacking energy: -226.064 Base-Backbone interact. energy: 0.714 local terms energy: -245.542221 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -72.378 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -679.676770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.676770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.676770 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -183.572 Base-Backbone interact. energy: -1.220 local terms energy: -230.455100 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -55.591 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: 272 Temperature: 1.050000 Total energy: -682.306434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.306434 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -202.505 Base-Backbone interact. energy: -1.249 local terms energy: -230.076892 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -56.908 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -585.313252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313252 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -193.704 Base-Backbone interact. energy: 0.465 local terms energy: -205.351951 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -47.612 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: 272 Temperature: 1.150000 Total energy: -458.223586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.223586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.223586 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.051 local terms energy: -166.692844 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -34.688 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -442.456639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.456639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.456639 (E_RNA) where: Base-Base interactions energy: -267.010 where: short stacking energy: -139.303 Base-Backbone interact. energy: 0.380 local terms energy: -175.826952 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -31.924 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -434.066621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.066621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.066621 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -129.057 Base-Backbone interact. energy: -1.021 local terms energy: -162.853635 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -30.827 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -271.639235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.639235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.639235 (E_RNA) where: Base-Base interactions energy: -153.616 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.200 local terms energy: -117.823209 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -1.583 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -254.727181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.727181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.727181 (E_RNA) where: Base-Base interactions energy: -108.979 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.576 local terms energy: -145.172526 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -10.140 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -747.987341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.987341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.987341 (E_RNA) where: Base-Base interactions energy: -512.642 where: short stacking energy: -228.080 Base-Backbone interact. energy: 1.190 local terms energy: -236.535418 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -70.696 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -768.849587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.849587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.849587 (E_RNA) where: Base-Base interactions energy: -506.702 where: short stacking energy: -233.976 Base-Backbone interact. energy: -0.605 local terms energy: -261.543441 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -73.000 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -682.144493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.144493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.144493 (E_RNA) where: Base-Base interactions energy: -449.820 where: short stacking energy: -198.492 Base-Backbone interact. energy: 0.177 local terms energy: -232.501173 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -58.330 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: 273 Temperature: 1.050000 Total energy: -688.330218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.330218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.330218 (E_RNA) where: Base-Base interactions energy: -472.232 where: short stacking energy: -196.862 Base-Backbone interact. energy: -1.700 local terms energy: -214.397343 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -60.997 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -550.533383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.533383 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -156.067 Base-Backbone interact. energy: 0.783 local terms energy: -199.796629 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -46.201 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -480.171856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.171856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.171856 (E_RNA) where: Base-Base interactions energy: -282.011 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.798 local terms energy: -197.362007 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -44.874 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -440.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.620930 (E_RNA) where: Base-Base interactions energy: -252.022 where: short stacking energy: -139.216 Base-Backbone interact. energy: 0.056 local terms energy: -188.654515 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -37.647 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -396.913119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.913119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.913119 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -105.574 Base-Backbone interact. energy: -2.948 local terms energy: -156.184654 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -7.658 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -201.919406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.919406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919406 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -59.488 Base-Backbone interact. energy: -0.826 local terms energy: -130.210245 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: 0.470 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -236.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.492554 (E_RNA) where: Base-Base interactions energy: -86.207 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.488 local terms energy: -149.797818 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -3.358 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: 274 Temperature: 0.900000 Total energy: -766.000597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.000597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.000597 (E_RNA) where: Base-Base interactions energy: -505.794 where: short stacking energy: -223.958 Base-Backbone interact. energy: -0.227 local terms energy: -259.979680 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -70.819 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -752.950254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.950254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.950254 (E_RNA) where: Base-Base interactions energy: -501.731 where: short stacking energy: -209.372 Base-Backbone interact. energy: -0.269 local terms energy: -250.949815 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -62.767 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -691.303213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.303213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.303213 (E_RNA) where: Base-Base interactions energy: -468.661 where: short stacking energy: -215.841 Base-Backbone interact. energy: -0.527 local terms energy: -222.115499 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -57.234 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -687.928769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.928769 (E_RNA) where: Base-Base interactions energy: -465.250 where: short stacking energy: -196.184 Base-Backbone interact. energy: -1.968 local terms energy: -220.710466 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -58.057 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: 274 Temperature: 1.100000 Total energy: -489.794129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.794129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.794129 (E_RNA) where: Base-Base interactions energy: -297.786 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.281 local terms energy: -191.727061 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -34.826 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -492.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704301 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -150.547 Base-Backbone interact. energy: 0.849 local terms energy: -183.877291 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -36.917 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -362.454207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.454207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.454207 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.496 local terms energy: -150.043038 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -18.819 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -394.237038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.237038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237038 (E_RNA) where: Base-Base interactions energy: -229.602 where: short stacking energy: -106.302 Base-Backbone interact. energy: 2.516 local terms energy: -167.151585 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -20.507 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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -229.540331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.540331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.540331 (E_RNA) where: Base-Base interactions energy: -93.591 where: short stacking energy: -78.983 Base-Backbone interact. energy: 1.161 local terms energy: -137.110788 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -228.255525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.255525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.255525 (E_RNA) where: Base-Base interactions energy: -95.423 where: short stacking energy: -68.967 Base-Backbone interact. energy: -1.460 local terms energy: -131.373184 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: 4.554 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: 275 Temperature: 0.900000 Total energy: -782.463360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.463360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.463360 (E_RNA) where: Base-Base interactions energy: -528.982 where: short stacking energy: -244.943 Base-Backbone interact. energy: -0.012 local terms energy: -253.468947 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -74.954 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -740.519939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.519939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.519939 (E_RNA) where: Base-Base interactions energy: -511.397 where: short stacking energy: -228.280 Base-Backbone interact. energy: 0.204 local terms energy: -229.327578 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -69.318 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -706.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.514353 (E_RNA) where: Base-Base interactions energy: -464.773 where: short stacking energy: -195.373 Base-Backbone interact. energy: -2.944 local terms energy: -238.797738 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -59.978 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -642.911414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.911414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.911414 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -183.948 Base-Backbone interact. energy: -1.191 local terms energy: -200.004099 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -59.957 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: 275 Temperature: 1.100000 Total energy: -505.656508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656508 (E_RNA) where: Base-Base interactions energy: -302.886 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.648 local terms energy: -202.122504 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -41.030 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -525.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.116527 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.500 local terms energy: -196.855149 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -38.546 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -413.653538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.653538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.653538 (E_RNA) where: Base-Base interactions energy: -228.673 where: short stacking energy: -119.907 Base-Backbone interact. energy: -1.413 local terms energy: -183.567280 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -24.253 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -393.334340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.334340 (E_RNA) where: Base-Base interactions energy: -237.524 where: short stacking energy: -122.005 Base-Backbone interact. energy: 2.263 local terms energy: -158.072640 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -20.719 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: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -217.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.744765 (E_RNA) where: Base-Base interactions energy: -97.205 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.218 local terms energy: -120.321925 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -200.274833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.274833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.274833 (E_RNA) where: Base-Base interactions energy: -84.002 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.868 local terms energy: -115.404865 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -2.342 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: 276 Temperature: 0.900000 Total energy: -775.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.355017 (E_RNA) where: Base-Base interactions energy: -516.907 where: short stacking energy: -243.700 Base-Backbone interact. energy: -0.451 local terms energy: -257.996672 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -760.977796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.977796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.977796 (E_RNA) where: Base-Base interactions energy: -526.042 where: short stacking energy: -217.045 Base-Backbone interact. energy: 0.173 local terms energy: -235.108027 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -72.308 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -701.228856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.228856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.228856 (E_RNA) where: Base-Base interactions energy: -468.305 where: short stacking energy: -212.049 Base-Backbone interact. energy: 1.335 local terms energy: -234.259630 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -66.306 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -630.817764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.817764 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -183.011 Base-Backbone interact. energy: -1.352 local terms energy: -216.883746 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -54.649 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: 276 Temperature: 1.100000 Total energy: -481.842042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.842042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842042 (E_RNA) where: Base-Base interactions energy: -286.486 where: short stacking energy: -147.936 Base-Backbone interact. energy: 0.109 local terms energy: -195.465295 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -36.039 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -452.423334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.423334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.423334 (E_RNA) where: Base-Base interactions energy: -278.976 where: short stacking energy: -112.937 Base-Backbone interact. energy: -1.208 local terms energy: -172.238842 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -23.299 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -472.294676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294676 (E_RNA) where: Base-Base interactions energy: -287.622 where: short stacking energy: -140.465 Base-Backbone interact. energy: -2.392 local terms energy: -182.280100 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -30.634 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -430.405305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.405305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.405305 (E_RNA) where: Base-Base interactions energy: -260.996 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.980 local terms energy: -168.430037 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -38.315 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -222.623487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.623487 (E_RNA) where: Base-Base interactions energy: -92.330 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.041 local terms energy: -130.252564 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -0.023 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -200.945539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.945539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.945539 (E_RNA) where: Base-Base interactions energy: -73.263 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.592 local terms energy: -127.089888 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: 8.778 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: 277 Temperature: 0.900000 Total energy: -779.713689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.713689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.713689 (E_RNA) where: Base-Base interactions energy: -529.082 where: short stacking energy: -248.998 Base-Backbone interact. energy: -1.152 local terms energy: -249.480177 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -73.038 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -748.992804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.992804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.992804 (E_RNA) where: Base-Base interactions energy: -505.497 where: short stacking energy: -225.528 Base-Backbone interact. energy: -1.879 local terms energy: -241.616535 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -63.867 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -709.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.573547 (E_RNA) where: Base-Base interactions energy: -461.627 where: short stacking energy: -206.195 Base-Backbone interact. energy: -1.731 local terms energy: -246.216201 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -70.690 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -631.748137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.748137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.748137 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -190.585 Base-Backbone interact. energy: -0.899 local terms energy: -200.302912 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -53.543 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: 277 Temperature: 1.100000 Total energy: -505.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422898 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -161.030 Base-Backbone interact. energy: 1.183 local terms energy: -196.614890 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -41.343 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: 277 Temperature: 1.150000 Total energy: -495.616772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.616772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.616772 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -146.216 Base-Backbone interact. energy: -1.325 local terms energy: -177.976182 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -34.129 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -386.213318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213318 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -124.519 Base-Backbone interact. energy: -1.874 local terms energy: -161.483551 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -26.519 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -457.434922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.434922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.434922 (E_RNA) where: Base-Base interactions energy: -283.791 where: short stacking energy: -141.837 Base-Backbone interact. energy: 1.060 local terms energy: -174.704120 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -32.926 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -272.174090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.174090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.174090 (E_RNA) where: Base-Base interactions energy: -135.235 where: short stacking energy: -66.793 Base-Backbone interact. energy: 4.163 local terms energy: -141.101406 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -11.254 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -247.522795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.522795 (E_RNA) where: Base-Base interactions energy: -125.491 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.612 local terms energy: -121.419456 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -11.433 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: 278 Temperature: 0.900000 Total energy: -753.514015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.514015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.514015 (E_RNA) where: Base-Base interactions energy: -502.138 where: short stacking energy: -218.561 Base-Backbone interact. energy: -1.116 local terms energy: -250.260399 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -66.472 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -753.046214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.046214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.046214 (E_RNA) where: Base-Base interactions energy: -506.081 where: short stacking energy: -230.185 Base-Backbone interact. energy: -0.079 local terms energy: -246.885448 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -716.745257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.745257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.745257 (E_RNA) where: Base-Base interactions energy: -475.742 where: short stacking energy: -205.975 Base-Backbone interact. energy: -3.418 local terms energy: -237.585500 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -65.826 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -653.032918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.032918 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -200.706 Base-Backbone interact. energy: -2.208 local terms energy: -211.676240 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -61.059 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -564.675314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675314 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -184.629 Base-Backbone interact. energy: -0.678 local terms energy: -204.029610 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -44.224 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -512.343650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.343650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.343650 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -177.808 Base-Backbone interact. energy: -1.738 local terms energy: -188.324904 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -421.954697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.954697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.954697 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -120.748 Base-Backbone interact. energy: -2.652 local terms energy: -184.591816 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -30.388 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -381.062256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062256 (E_RNA) where: Base-Base interactions energy: -234.705 where: short stacking energy: -111.203 Base-Backbone interact. energy: -2.961 local terms energy: -143.395943 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -16.478 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -296.595744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.595744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.595744 (E_RNA) where: Base-Base interactions energy: -141.566 where: short stacking energy: -92.520 Base-Backbone interact. energy: 0.653 local terms energy: -155.682266 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -22.056 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -250.677153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.677153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.677153 (E_RNA) where: Base-Base interactions energy: -131.621 where: short stacking energy: -91.265 Base-Backbone interact. energy: 3.705 local terms energy: -122.760573 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -10.961 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: 279 Temperature: 0.900000 Total energy: -752.027266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.027266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.027266 (E_RNA) where: Base-Base interactions energy: -505.655 where: short stacking energy: -221.208 Base-Backbone interact. energy: -0.276 local terms energy: -246.095599 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -69.041 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -745.517404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.517404 (E_RNA) where: Base-Base interactions energy: -513.304 where: short stacking energy: -214.385 Base-Backbone interact. energy: -1.426 local terms energy: -230.787531 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -67.073 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -705.105256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.105256 (E_RNA) where: Base-Base interactions energy: -496.574 where: short stacking energy: -218.519 Base-Backbone interact. energy: -0.569 local terms energy: -207.962369 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -57.223 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -670.991893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.991893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.991893 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -203.943 Base-Backbone interact. energy: -1.845 local terms energy: -215.625706 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -57.897 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -543.100569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.100569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100569 (E_RNA) where: Base-Base interactions energy: -339.182 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.169 local terms energy: -203.749035 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -34.367 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -561.030695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030695 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -171.089 Base-Backbone interact. energy: -1.156 local terms energy: -200.810944 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -49.192 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -477.298465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.298465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298465 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.487 local terms energy: -180.263308 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -37.522 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -347.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203383 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -111.050 Base-Backbone interact. energy: -1.117 local terms energy: -130.251631 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -16.152 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -252.312673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.312673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.312673 (E_RNA) where: Base-Base interactions energy: -102.245 where: short stacking energy: -70.620 Base-Backbone interact. energy: -0.757 local terms energy: -149.310816 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -10.704 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -234.966004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.966004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.966004 (E_RNA) where: Base-Base interactions energy: -117.870 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.884 local terms energy: -116.211232 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: 3.398 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: 280 Temperature: 0.900000 Total energy: -760.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.502932 (E_RNA) where: Base-Base interactions energy: -509.246 where: short stacking energy: -223.752 Base-Backbone interact. energy: -0.815 local terms energy: -250.441915 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -75.858 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -732.434943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.434943 (E_RNA) where: Base-Base interactions energy: -497.681 where: short stacking energy: -217.669 Base-Backbone interact. energy: -0.781 local terms energy: -233.973135 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -65.966 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -705.632277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.632277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.632277 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -223.636 Base-Backbone interact. energy: -2.091 local terms energy: -223.691140 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -56.062 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -688.119031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.119031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.119031 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -209.289 Base-Backbone interact. energy: 2.387 local terms energy: -211.690020 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -525.601912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601912 (E_RNA) where: Base-Base interactions energy: -328.113 where: short stacking energy: -164.748 Base-Backbone interact. energy: -1.342 local terms energy: -196.147100 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -44.449 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: 280 Temperature: 1.150000 Total energy: -492.811325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.811325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811325 (E_RNA) where: Base-Base interactions energy: -321.008 where: short stacking energy: -162.600 Base-Backbone interact. energy: -2.438 local terms energy: -169.365198 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -30.856 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -343.692694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.692694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.692694 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -92.526 Base-Backbone interact. energy: 1.498 local terms energy: -151.483299 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -7.215 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -383.969039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969039 (E_RNA) where: Base-Base interactions energy: -216.720 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.328 local terms energy: -166.920673 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -30.588 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -218.282216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.282216 (E_RNA) where: Base-Base interactions energy: -104.402 where: short stacking energy: -69.965 Base-Backbone interact. energy: 1.886 local terms energy: -115.766087 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -187.472765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.472765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.472765 (E_RNA) where: Base-Base interactions energy: -70.629 where: short stacking energy: -54.949 Base-Backbone interact. energy: -1.083 local terms energy: -115.760726 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 1.347 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: 281 Temperature: 0.900000 Total energy: -766.620418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.620418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.620418 (E_RNA) where: Base-Base interactions energy: -516.922 where: short stacking energy: -237.292 Base-Backbone interact. energy: -0.388 local terms energy: -249.310282 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -76.225 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -754.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.276099 (E_RNA) where: Base-Base interactions energy: -506.221 where: short stacking energy: -228.594 Base-Backbone interact. energy: -1.897 local terms energy: -246.158420 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -66.560 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -718.979962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.979962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.979962 (E_RNA) where: Base-Base interactions energy: -483.080 where: short stacking energy: -206.680 Base-Backbone interact. energy: -0.787 local terms energy: -235.112916 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -730.533284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.533284 (E_RNA) where: Base-Base interactions energy: -517.930 where: short stacking energy: -219.003 Base-Backbone interact. energy: -4.331 local terms energy: -208.272586 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -57.385 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -506.928767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.928767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928767 (E_RNA) where: Base-Base interactions energy: -313.079 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.566 local terms energy: -193.283052 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -42.716 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: 281 Temperature: 1.150000 Total energy: -518.709701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.709701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709701 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.596 local terms energy: -197.408485 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -43.837 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -389.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855975 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -105.266 Base-Backbone interact. energy: -1.134 local terms energy: -174.501559 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -19.809 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -418.773112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.773112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.773112 (E_RNA) where: Base-Base interactions energy: -272.723 where: short stacking energy: -145.683 Base-Backbone interact. energy: -1.189 local terms energy: -144.860876 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -22.224 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -226.988768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.988768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.988768 (E_RNA) where: Base-Base interactions energy: -102.602 where: short stacking energy: -65.863 Base-Backbone interact. energy: 0.974 local terms energy: -125.361060 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -201.662213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.662213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.662213 (E_RNA) where: Base-Base interactions energy: -70.109 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.580 local terms energy: -130.972548 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: 5.333 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: 282 Temperature: 0.900000 Total energy: -773.192528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.192528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.192528 (E_RNA) where: Base-Base interactions energy: -536.120 where: short stacking energy: -233.904 Base-Backbone interact. energy: -0.523 local terms energy: -236.548894 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -69.862 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -749.190166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.190166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.190166 (E_RNA) where: Base-Base interactions energy: -512.838 where: short stacking energy: -208.343 Base-Backbone interact. energy: -0.518 local terms energy: -235.834403 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -64.194 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -771.561954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.561954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.561954 (E_RNA) where: Base-Base interactions energy: -549.628 where: short stacking energy: -234.710 Base-Backbone interact. energy: 1.871 local terms energy: -223.804597 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -63.389 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: 282 Temperature: 1.050000 Total energy: -685.993088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.993088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.993088 (E_RNA) where: Base-Base interactions energy: -476.941 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.427 local terms energy: -208.625179 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -56.959 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -522.062769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062769 (E_RNA) where: Base-Base interactions energy: -333.433 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.623 local terms energy: -188.006753 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -39.885 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -476.800493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.800493 (E_RNA) where: Base-Base interactions energy: -292.309 where: short stacking energy: -147.742 Base-Backbone interact. energy: -1.651 local terms energy: -182.840480 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -434.375087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.375087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.375087 (E_RNA) where: Base-Base interactions energy: -252.271 where: short stacking energy: -138.290 Base-Backbone interact. energy: 0.819 local terms energy: -182.922870 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -26.058 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -388.487151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.487151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487151 (E_RNA) where: Base-Base interactions energy: -228.413 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.876 local terms energy: -159.197691 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -18.449 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -219.942944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.942944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.942944 (E_RNA) where: Base-Base interactions energy: -99.832 where: short stacking energy: -66.423 Base-Backbone interact. energy: 0.997 local terms energy: -121.107135 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -203.027596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.027596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.027596 (E_RNA) where: Base-Base interactions energy: -78.581 where: short stacking energy: -42.520 Base-Backbone interact. energy: 1.021 local terms energy: -125.468126 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: 11.930 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: 283 Temperature: 0.900000 Total energy: -766.537233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.537233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.537233 (E_RNA) where: Base-Base interactions energy: -519.948 where: short stacking energy: -243.017 Base-Backbone interact. energy: -0.902 local terms energy: -245.687117 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -71.643 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -779.784314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.784314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.784314 (E_RNA) where: Base-Base interactions energy: -536.500 where: short stacking energy: -230.583 Base-Backbone interact. energy: -2.690 local terms energy: -240.595010 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -68.097 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -723.369708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.369708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.369708 (E_RNA) where: Base-Base interactions energy: -502.348 where: short stacking energy: -210.330 Base-Backbone interact. energy: -1.789 local terms energy: -219.232357 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -57.886 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: 283 Temperature: 1.050000 Total energy: -681.675069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.675069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.675069 (E_RNA) where: Base-Base interactions energy: -469.162 where: short stacking energy: -200.706 Base-Backbone interact. energy: -1.563 local terms energy: -210.949648 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -54.600 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -541.527124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.527124 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -145.852 Base-Backbone interact. energy: 0.547 local terms energy: -199.942111 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.669 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -485.098394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.098394 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.151 local terms energy: -177.423413 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -521.189671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189671 (E_RNA) where: Base-Base interactions energy: -325.931 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.946 local terms energy: -194.312518 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -41.811 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -420.683806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.683806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.683806 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -123.954 Base-Backbone interact. energy: -1.962 local terms energy: -156.117071 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -15.316 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -265.154737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.154737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.154737 (E_RNA) where: Base-Base interactions energy: -133.075 where: short stacking energy: -77.392 Base-Backbone interact. energy: 4.545 local terms energy: -136.625178 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: 7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -222.682565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.682565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.682565 (E_RNA) where: Base-Base interactions energy: -85.119 where: short stacking energy: -53.686 Base-Backbone interact. energy: 0.554 local terms energy: -138.117215 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: 5.512 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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -777.772476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.772476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.772476 (E_RNA) where: Base-Base interactions energy: -535.900 where: short stacking energy: -217.671 Base-Backbone interact. energy: -1.535 local terms energy: -240.337401 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -67.015 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -764.078339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.078339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.078339 (E_RNA) where: Base-Base interactions energy: -515.338 where: short stacking energy: -245.505 Base-Backbone interact. energy: -0.991 local terms energy: -247.749348 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -76.172 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -704.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.310650 (E_RNA) where: Base-Base interactions energy: -490.124 where: short stacking energy: -205.600 Base-Backbone interact. energy: -1.388 local terms energy: -212.799101 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -54.872 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: 284 Temperature: 1.050000 Total energy: -684.617223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.617223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.617223 (E_RNA) where: Base-Base interactions energy: -471.572 where: short stacking energy: -209.241 Base-Backbone interact. energy: -0.746 local terms energy: -212.298822 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -63.714 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -529.489249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489249 (E_RNA) where: Base-Base interactions energy: -316.737 where: short stacking energy: -143.806 Base-Backbone interact. energy: 1.275 local terms energy: -214.027932 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -41.053 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -500.301917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.301917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.301917 (E_RNA) where: Base-Base interactions energy: -316.041 where: short stacking energy: -140.570 Base-Backbone interact. energy: -1.751 local terms energy: -182.509912 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -589.543042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543042 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.569 local terms energy: -208.177457 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -385.147308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.147308 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -128.674 Base-Backbone interact. energy: 0.423 local terms energy: -145.201036 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -14.073 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -247.277892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.277892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.277892 (E_RNA) where: Base-Base interactions energy: -114.354 where: short stacking energy: -85.719 Base-Backbone interact. energy: -1.002 local terms energy: -131.921854 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -210.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.553921 (E_RNA) where: Base-Base interactions energy: -93.049 where: short stacking energy: -56.503 Base-Backbone interact. energy: 1.125 local terms energy: -118.629898 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: 1.650 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -763.846079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.846079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.846079 (E_RNA) where: Base-Base interactions energy: -532.465 where: short stacking energy: -230.076 Base-Backbone interact. energy: -0.858 local terms energy: -230.523391 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -68.371 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -751.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.794648 (E_RNA) where: Base-Base interactions energy: -505.007 where: short stacking energy: -217.509 Base-Backbone interact. energy: -1.372 local terms energy: -245.415949 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -70.748 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -724.860760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.860760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.860760 (E_RNA) where: Base-Base interactions energy: -486.193 where: short stacking energy: -212.567 Base-Backbone interact. energy: -0.283 local terms energy: -238.384961 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -62.643 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: 285 Temperature: 1.050000 Total energy: -680.516839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.516839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.516839 (E_RNA) where: Base-Base interactions energy: -471.016 where: short stacking energy: -186.402 Base-Backbone interact. energy: -1.387 local terms energy: -208.112906 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -57.813 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -524.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.296148 (E_RNA) where: Base-Base interactions energy: -346.178 where: short stacking energy: -150.637 Base-Backbone interact. energy: -1.270 local terms energy: -176.848350 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -38.941 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -594.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212375 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -161.889 Base-Backbone interact. energy: -1.057 local terms energy: -205.016607 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -47.611 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -488.558869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.558869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.558869 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.602 local terms energy: -175.545097 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.577 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -311.649144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.649144 (E_RNA) where: Base-Base interactions energy: -176.161 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.276 local terms energy: -135.212359 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -11.151 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -261.778806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.778806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.778806 (E_RNA) where: Base-Base interactions energy: -131.900 where: short stacking energy: -92.998 Base-Backbone interact. energy: -0.820 local terms energy: -129.058991 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -207.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.089152 (E_RNA) where: Base-Base interactions energy: -82.145 where: short stacking energy: -61.000 Base-Backbone interact. energy: -1.263 local terms energy: -123.680822 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: 5.349 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -772.141059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.141059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.141059 (E_RNA) where: Base-Base interactions energy: -521.393 where: short stacking energy: -246.950 Base-Backbone interact. energy: -0.585 local terms energy: -250.163333 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -77.103 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -738.566536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.566536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.566536 (E_RNA) where: Base-Base interactions energy: -500.143 where: short stacking energy: -223.869 Base-Backbone interact. energy: -1.463 local terms energy: -236.961174 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -68.215 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -747.655206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.655206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.655206 (E_RNA) where: Base-Base interactions energy: -507.300 where: short stacking energy: -228.366 Base-Backbone interact. energy: -0.193 local terms energy: -240.162348 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -71.174 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: 286 Temperature: 1.050000 Total energy: -674.385518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.385518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.385518 (E_RNA) where: Base-Base interactions energy: -453.758 where: short stacking energy: -190.477 Base-Backbone interact. energy: -0.973 local terms energy: -219.653961 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -61.404 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -605.059613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059613 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -187.948 Base-Backbone interact. energy: -0.544 local terms energy: -202.665128 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -47.996 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: 286 Temperature: 1.150000 Total energy: -496.724388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.724388 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.557 local terms energy: -178.651781 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -33.024 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -467.102882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.102882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.102882 (E_RNA) where: Base-Base interactions energy: -286.210 where: short stacking energy: -133.460 Base-Backbone interact. energy: -1.945 local terms energy: -178.948078 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -305.136179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.136179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.136179 (E_RNA) where: Base-Base interactions energy: -158.725 where: short stacking energy: -95.660 Base-Backbone interact. energy: 2.245 local terms energy: -148.655626 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -1.673 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -223.641683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.641683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.641683 (E_RNA) where: Base-Base interactions energy: -82.170 where: short stacking energy: -68.996 Base-Backbone interact. energy: -2.191 local terms energy: -139.280601 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -5.433 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -196.535791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.535791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.535791 (E_RNA) where: Base-Base interactions energy: -70.740 where: short stacking energy: -61.821 Base-Backbone interact. energy: -1.073 local terms energy: -124.722924 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: 11.582 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: 287 Temperature: 0.900000 Total energy: -765.096705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.096705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.096705 (E_RNA) where: Base-Base interactions energy: -518.179 where: short stacking energy: -245.150 Base-Backbone interact. energy: -0.865 local terms energy: -246.052300 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -78.084 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -747.436242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.436242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.436242 (E_RNA) where: Base-Base interactions energy: -514.882 where: short stacking energy: -235.539 Base-Backbone interact. energy: -2.902 local terms energy: -229.652252 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -63.819 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -756.630322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.630322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.630322 (E_RNA) where: Base-Base interactions energy: -513.409 where: short stacking energy: -222.480 Base-Backbone interact. energy: -0.327 local terms energy: -242.894137 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -67.337 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: 287 Temperature: 1.050000 Total energy: -684.866854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.866854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.866854 (E_RNA) where: Base-Base interactions energy: -462.086 where: short stacking energy: -195.853 Base-Backbone interact. energy: -0.859 local terms energy: -221.921442 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -60.228 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.411921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411921 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -182.439 Base-Backbone interact. energy: -0.545 local terms energy: -202.796550 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -46.306 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: 287 Temperature: 1.150000 Total energy: -448.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.825134 (E_RNA) where: Base-Base interactions energy: -272.583 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.928 local terms energy: -175.314405 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -471.037332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.037332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.037332 (E_RNA) where: Base-Base interactions energy: -295.246 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.993 local terms energy: -174.798502 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -19.784 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -302.857760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.857760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.857760 (E_RNA) where: Base-Base interactions energy: -164.080 where: short stacking energy: -91.593 Base-Backbone interact. energy: -1.820 local terms energy: -136.957880 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -7.449 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -226.886576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.886576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.886576 (E_RNA) where: Base-Base interactions energy: -98.153 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.095 local terms energy: -128.639118 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: 1.460 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -210.013669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.013669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.013669 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.426 local terms energy: -133.556263 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -4.467 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: 288 Temperature: 0.900000 Total energy: -780.257567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.257567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.257567 (E_RNA) where: Base-Base interactions energy: -530.096 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.909 local terms energy: -249.252987 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -76.375 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -740.666161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.666161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.666161 (E_RNA) where: Base-Base interactions energy: -508.880 where: short stacking energy: -219.633 Base-Backbone interact. energy: -3.814 local terms energy: -227.972694 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -69.831 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -717.353515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.353515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.353515 (E_RNA) where: Base-Base interactions energy: -492.526 where: short stacking energy: -214.076 Base-Backbone interact. energy: 0.287 local terms energy: -225.113998 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -60.513 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: 288 Temperature: 1.050000 Total energy: -708.263861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.263861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.263861 (E_RNA) where: Base-Base interactions energy: -476.488 where: short stacking energy: -216.618 Base-Backbone interact. energy: -0.482 local terms energy: -231.294327 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -62.991 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -482.558505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.558505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.558505 (E_RNA) where: Base-Base interactions energy: -276.928 where: short stacking energy: -153.031 Base-Backbone interact. energy: -1.091 local terms energy: -204.539494 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -38.105 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -558.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812761 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.656 local terms energy: -190.277207 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -38.055 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -508.135603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.135603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135603 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -164.760 Base-Backbone interact. energy: 0.044 local terms energy: -187.521807 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -40.424 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -305.141393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.141393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.141393 (E_RNA) where: Base-Base interactions energy: -154.759 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.639 local terms energy: -149.743483 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -5.467 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -208.327527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.327527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.327527 (E_RNA) where: Base-Base interactions energy: -63.655 where: short stacking energy: -51.657 Base-Backbone interact. energy: -0.250 local terms energy: -144.422675 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: 3.709 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -198.002924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.002924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.002924 (E_RNA) where: Base-Base interactions energy: -74.369 where: short stacking energy: -64.740 Base-Backbone interact. energy: -1.406 local terms energy: -122.227476 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: 5.642 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: 289 Temperature: 0.900000 Total energy: -776.742641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.742641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.742641 (E_RNA) where: Base-Base interactions energy: -522.272 where: short stacking energy: -248.361 Base-Backbone interact. energy: -0.299 local terms energy: -254.171418 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -73.324 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -740.103246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.103246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.103246 (E_RNA) where: Base-Base interactions energy: -496.820 where: short stacking energy: -229.521 Base-Backbone interact. energy: -2.436 local terms energy: -240.847279 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -69.812 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -717.906153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.906153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.906153 (E_RNA) where: Base-Base interactions energy: -488.024 where: short stacking energy: -208.420 Base-Backbone interact. energy: -0.564 local terms energy: -229.318267 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -62.249 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: 289 Temperature: 1.050000 Total energy: -677.957447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.957447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.957447 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.520 local terms energy: -238.808552 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -56.976 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -520.233394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.233394 (E_RNA) where: Base-Base interactions energy: -322.490 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.919 local terms energy: -196.823764 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -38.951 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -608.636425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.636425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636425 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -169.008 Base-Backbone interact. energy: 0.515 local terms energy: -201.028728 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -42.034 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -500.587504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.587504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587504 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -153.153 Base-Backbone interact. energy: 3.580 local terms energy: -193.249251 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -41.315 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -325.849896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.849896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.849896 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -95.472 Base-Backbone interact. energy: -1.111 local terms energy: -153.835609 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -7.639 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -218.960946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.960946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960946 (E_RNA) where: Base-Base interactions energy: -77.164 where: short stacking energy: -73.682 Base-Backbone interact. energy: -0.429 local terms energy: -141.367519 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -11.386 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -215.180850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.180850 (E_RNA) where: Base-Base interactions energy: -79.126 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.351 local terms energy: -135.704015 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -7.290 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: 290 Temperature: 0.900000 Total energy: -785.930490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.930490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.930490 (E_RNA) where: Base-Base interactions energy: -526.194 where: short stacking energy: -245.915 Base-Backbone interact. energy: -0.456 local terms energy: -259.280348 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -70.959 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -736.855007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.855007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.855007 (E_RNA) where: Base-Base interactions energy: -499.019 where: short stacking energy: -219.249 Base-Backbone interact. energy: -2.039 local terms energy: -235.797644 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -65.245 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -728.044812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.044812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.044812 (E_RNA) where: Base-Base interactions energy: -493.433 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.548 local terms energy: -234.063861 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -66.484 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: 290 Temperature: 1.050000 Total energy: -688.479327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.479327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.479327 (E_RNA) where: Base-Base interactions energy: -455.159 where: short stacking energy: -189.270 Base-Backbone interact. energy: -1.914 local terms energy: -231.405873 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -60.180 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -642.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.701117 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -190.035 Base-Backbone interact. energy: -0.124 local terms energy: -196.090760 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -48.641 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: 290 Temperature: 1.150000 Total energy: -491.386965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386965 (E_RNA) where: Base-Base interactions energy: -312.012 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.867 local terms energy: -177.507682 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -27.802 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -515.501335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.501335 (E_RNA) where: Base-Base interactions energy: -334.069 where: short stacking energy: -141.047 Base-Backbone interact. energy: -1.019 local terms energy: -180.414204 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -34.085 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -353.878228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.878228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.878228 (E_RNA) where: Base-Base interactions energy: -199.431 where: short stacking energy: -120.779 Base-Backbone interact. energy: -2.202 local terms energy: -152.245043 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -19.047 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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -219.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517735 (E_RNA) where: Base-Base interactions energy: -63.007 where: short stacking energy: -50.075 Base-Backbone interact. energy: -1.844 local terms energy: -154.667051 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -2.200 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -190.467022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.467022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.467022 (E_RNA) where: Base-Base interactions energy: -80.615 where: short stacking energy: -68.244 Base-Backbone interact. energy: 0.966 local terms energy: -110.817814 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: 2.730 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: 291 Temperature: 0.900000 Total energy: -768.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.940667 (E_RNA) where: Base-Base interactions energy: -524.173 where: short stacking energy: -235.403 Base-Backbone interact. energy: -1.891 local terms energy: -242.876909 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -68.654 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -740.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.578652 (E_RNA) where: Base-Base interactions energy: -509.480 where: short stacking energy: -220.222 Base-Backbone interact. energy: -2.229 local terms energy: -228.869476 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -63.440 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -724.402948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.402948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.402948 (E_RNA) where: Base-Base interactions energy: -500.897 where: short stacking energy: -197.257 Base-Backbone interact. energy: -1.550 local terms energy: -221.955879 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -62.433 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: 291 Temperature: 1.050000 Total energy: -675.363506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.363506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.363506 (E_RNA) where: Base-Base interactions energy: -467.922 where: short stacking energy: -180.742 Base-Backbone interact. energy: -1.471 local terms energy: -205.970077 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -46.766 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -633.733647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.733647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.733647 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -183.138 Base-Backbone interact. energy: -1.148 local terms energy: -208.107838 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -52.972 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -541.452055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.452055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.452055 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.488 local terms energy: -175.780306 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -36.029 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -460.582966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.582966 (E_RNA) where: Base-Base interactions energy: -278.960 where: short stacking energy: -140.846 Base-Backbone interact. energy: -1.743 local terms energy: -179.879070 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -36.456 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -342.883253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.883253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.883253 (E_RNA) where: Base-Base interactions energy: -182.057 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.824 local terms energy: -160.002053 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -12.048 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -222.043445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.043445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.043445 (E_RNA) where: Base-Base interactions energy: -95.186 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.414 local terms energy: -126.443685 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -6.672 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -209.789940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.789940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.789940 (E_RNA) where: Base-Base interactions energy: -68.576 where: short stacking energy: -55.033 Base-Backbone interact. energy: -1.359 local terms energy: -139.855385 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: 2.020 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -767.052706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.052706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.052706 (E_RNA) where: Base-Base interactions energy: -530.896 where: short stacking energy: -224.314 Base-Backbone interact. energy: 1.654 local terms energy: -237.810232 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -69.875 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -764.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.216177 (E_RNA) where: Base-Base interactions energy: -518.519 where: short stacking energy: -231.711 Base-Backbone interact. energy: -1.220 local terms energy: -244.477618 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -70.771 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -730.998094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.998094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.998094 (E_RNA) where: Base-Base interactions energy: -503.739 where: short stacking energy: -219.103 Base-Backbone interact. energy: 0.525 local terms energy: -227.784283 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -63.837 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: 292 Temperature: 1.050000 Total energy: -667.824603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.824603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.824603 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -170.361 Base-Backbone interact. energy: -2.456 local terms energy: -199.018143 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.183 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: 292 Temperature: 1.100000 Total energy: -568.611665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611665 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -185.920 Base-Backbone interact. energy: -0.195 local terms energy: -191.733290 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -570.020337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020337 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.988 local terms energy: -200.840031 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -52.541 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -469.530691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.530691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530691 (E_RNA) where: Base-Base interactions energy: -283.367 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.530 local terms energy: -185.633134 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -29.834 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -348.090576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.090576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.090576 (E_RNA) where: Base-Base interactions energy: -184.721 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.848 local terms energy: -162.521782 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -13.542 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -237.677341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.677341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.677341 (E_RNA) where: Base-Base interactions energy: -116.293 where: short stacking energy: -74.576 Base-Backbone interact. energy: 1.804 local terms energy: -123.188066 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -4.729 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -211.093282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.093282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.093282 (E_RNA) where: Base-Base interactions energy: -91.133 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.593 local terms energy: -119.367732 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -1.265 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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -738.811506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.811506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.811506 (E_RNA) where: Base-Base interactions energy: -500.082 where: short stacking energy: -208.518 Base-Backbone interact. energy: -0.739 local terms energy: -237.991192 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -60.981 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -737.368045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.368045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.368045 (E_RNA) where: Base-Base interactions energy: -513.194 where: short stacking energy: -214.728 Base-Backbone interact. energy: 1.412 local terms energy: -225.586112 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -58.304 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -735.949399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.949399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.949399 (E_RNA) where: Base-Base interactions energy: -491.697 where: short stacking energy: -224.956 Base-Backbone interact. energy: 0.244 local terms energy: -244.496658 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -71.943 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: 293 Temperature: 1.050000 Total energy: -665.433150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.433150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.433150 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -190.893 Base-Backbone interact. energy: -0.657 local terms energy: -215.565303 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -598.804536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804536 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -188.453 Base-Backbone interact. energy: -0.379 local terms energy: -214.734624 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -49.160 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: 293 Temperature: 1.150000 Total energy: -488.486568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.486568 (E_RNA) where: Base-Base interactions energy: -288.420 where: short stacking energy: -158.947 Base-Backbone interact. energy: -2.177 local terms energy: -197.889432 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -571.693501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693501 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -155.731 Base-Backbone interact. energy: -1.005 local terms energy: -200.148956 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -38.102 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -336.271468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.271468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271468 (E_RNA) where: Base-Base interactions energy: -186.107 where: short stacking energy: -98.908 Base-Backbone interact. energy: 2.343 local terms energy: -152.506637 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -12.631 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -268.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.781000 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -67.652 Base-Backbone interact. energy: 0.584 local terms energy: -158.478698 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -5.585 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -201.247299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.247299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.247299 (E_RNA) where: Base-Base interactions energy: -69.508 where: short stacking energy: -64.916 Base-Backbone interact. energy: 1.476 local terms energy: -133.215421 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: 2.434 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -763.981359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.981359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.981359 (E_RNA) where: Base-Base interactions energy: -519.092 where: short stacking energy: -215.442 Base-Backbone interact. energy: -3.517 local terms energy: -241.372403 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -62.514 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -759.585520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.585520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.585520 (E_RNA) where: Base-Base interactions energy: -523.853 where: short stacking energy: -214.857 Base-Backbone interact. energy: -0.962 local terms energy: -234.770678 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -58.441 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -713.888437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.888437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.888437 (E_RNA) where: Base-Base interactions energy: -492.172 where: short stacking energy: -223.748 Base-Backbone interact. energy: -1.424 local terms energy: -220.292468 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -69.978 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: 294 Temperature: 1.050000 Total energy: -697.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.633140 (E_RNA) where: Base-Base interactions energy: -482.869 where: short stacking energy: -195.634 Base-Backbone interact. energy: -2.490 local terms energy: -212.273284 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -56.605 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: 294 Temperature: 1.100000 Total energy: -554.976875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976875 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -161.567 Base-Backbone interact. energy: 1.962 local terms energy: -187.948860 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -39.810 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: 294 Temperature: 1.150000 Total energy: -496.014984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.014984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.014984 (E_RNA) where: Base-Base interactions energy: -297.195 where: short stacking energy: -158.609 Base-Backbone interact. energy: 0.692 local terms energy: -199.512456 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -558.608980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608980 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -162.439 Base-Backbone interact. energy: -1.418 local terms energy: -201.134657 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -40.543 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -357.183431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183431 (E_RNA) where: Base-Base interactions energy: -192.611 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.428 local terms energy: -164.145153 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -27.242 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -247.035091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.035091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035091 (E_RNA) where: Base-Base interactions energy: -116.647 where: short stacking energy: -55.668 Base-Backbone interact. energy: 3.091 local terms energy: -133.479111 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: 9.517 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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -194.727031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.727031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.727031 (E_RNA) where: Base-Base interactions energy: -78.061 where: short stacking energy: -62.679 Base-Backbone interact. energy: -0.174 local terms energy: -116.492690 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: 3.717 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -771.029973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.029973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.029973 (E_RNA) where: Base-Base interactions energy: -522.860 where: short stacking energy: -228.389 Base-Backbone interact. energy: 0.058 local terms energy: -248.228375 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -66.678 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -753.995015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.995015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.995015 (E_RNA) where: Base-Base interactions energy: -527.095 where: short stacking energy: -229.039 Base-Backbone interact. energy: -0.845 local terms energy: -226.055115 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -62.028 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -709.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.074536 (E_RNA) where: Base-Base interactions energy: -474.027 where: short stacking energy: -214.953 Base-Backbone interact. energy: 0.580 local terms energy: -235.627708 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -65.445 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: 295 Temperature: 1.050000 Total energy: -688.856596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.856596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.856596 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -198.243 Base-Backbone interact. energy: -0.988 local terms energy: -218.758189 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -57.427 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: 295 Temperature: 1.100000 Total energy: -593.707927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707927 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.900 local terms energy: -193.842200 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -49.776 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -565.891683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891683 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.962 local terms energy: -210.882239 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -54.983 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -458.780468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.780468 (E_RNA) where: Base-Base interactions energy: -272.969 where: short stacking energy: -138.516 Base-Backbone interact. energy: -0.647 local terms energy: -185.164838 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -33.722 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -310.217474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.217474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.217474 (E_RNA) where: Base-Base interactions energy: -169.309 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.886 local terms energy: -140.022172 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -7.453 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -271.707097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.707097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.707097 (E_RNA) where: Base-Base interactions energy: -133.864 where: short stacking energy: -93.090 Base-Backbone interact. energy: -1.875 local terms energy: -135.968365 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -4.380 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -201.183974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.183974 (E_RNA) where: Base-Base interactions energy: -78.779 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.867 local terms energy: -121.537740 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: 1.157 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -748.273106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.273106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.273106 (E_RNA) where: Base-Base interactions energy: -514.956 where: short stacking energy: -205.553 Base-Backbone interact. energy: -1.317 local terms energy: -232.000001 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -60.526 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -720.881514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.881514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.881514 (E_RNA) where: Base-Base interactions energy: -493.907 where: short stacking energy: -203.587 Base-Backbone interact. energy: -1.325 local terms energy: -225.649870 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -56.957 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -744.884724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.884724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.884724 (E_RNA) where: Base-Base interactions energy: -507.484 where: short stacking energy: -226.442 Base-Backbone interact. energy: -0.802 local terms energy: -236.597895 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -74.799 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: 296 Temperature: 1.050000 Total energy: -654.223859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.223859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.223859 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.943 local terms energy: -211.826727 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -48.693 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: 296 Temperature: 1.100000 Total energy: -597.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598810 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -188.950 Base-Backbone interact. energy: 1.347 local terms energy: -211.682909 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -48.863 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -556.432679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432679 (E_RNA) where: Base-Base interactions energy: -363.147 where: short stacking energy: -180.693 Base-Backbone interact. energy: -2.014 local terms energy: -191.272219 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.647 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -468.887585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.887585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.887585 (E_RNA) where: Base-Base interactions energy: -304.182 where: short stacking energy: -143.036 Base-Backbone interact. energy: 0.688 local terms energy: -165.393673 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -23.250 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -341.953724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.953724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.953724 (E_RNA) where: Base-Base interactions energy: -182.212 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.027 local terms energy: -159.714682 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -14.031 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -277.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.190329 (E_RNA) where: Base-Base interactions energy: -134.552 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.897 local terms energy: -141.740680 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -7.350 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -201.292566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.292566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.292566 (E_RNA) where: Base-Base interactions energy: -67.697 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.079 local terms energy: -133.517362 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: 2.543 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -756.483081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.483081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.483081 (E_RNA) where: Base-Base interactions energy: -520.919 where: short stacking energy: -206.669 Base-Backbone interact. energy: -0.616 local terms energy: -234.947776 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -63.818 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -745.631916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.631916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.631916 (E_RNA) where: Base-Base interactions energy: -490.518 where: short stacking energy: -218.680 Base-Backbone interact. energy: -0.643 local terms energy: -254.471861 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -79.246 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -694.066068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.066068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.066068 (E_RNA) where: Base-Base interactions energy: -486.329 where: short stacking energy: -201.474 Base-Backbone interact. energy: -2.291 local terms energy: -205.446431 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -64.114 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: 297 Temperature: 1.050000 Total energy: -666.868580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.868580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.868580 (E_RNA) where: Base-Base interactions energy: -465.353 where: short stacking energy: -199.318 Base-Backbone interact. energy: 2.854 local terms energy: -204.369700 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -51.430 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: 297 Temperature: 1.100000 Total energy: -605.150961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150961 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.385 local terms energy: -206.181938 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -46.838 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -560.269446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269446 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -175.860 Base-Backbone interact. energy: -1.036 local terms energy: -189.421948 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -42.089 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -472.812050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.812050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.812050 (E_RNA) where: Base-Base interactions energy: -295.633 where: short stacking energy: -140.889 Base-Backbone interact. energy: -1.018 local terms energy: -176.161332 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -21.933 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: 297 Temperature: 1.250000 Total energy: -235.624107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.624107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624107 (E_RNA) where: Base-Base interactions energy: -91.636 where: short stacking energy: -68.177 Base-Backbone interact. energy: 0.411 local terms energy: -144.399694 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -4.341 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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -270.852814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.852814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.852814 (E_RNA) where: Base-Base interactions energy: -149.096 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.360 local terms energy: -121.397353 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -3.986 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -195.659751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.659751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.659751 (E_RNA) where: Base-Base interactions energy: -78.731 where: short stacking energy: -54.310 Base-Backbone interact. energy: 12.525 local terms energy: -129.453788 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: 10.777 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -777.078255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.078255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.078255 (E_RNA) where: Base-Base interactions energy: -544.216 where: short stacking energy: -219.673 Base-Backbone interact. energy: -1.018 local terms energy: -231.843851 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -61.623 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -753.150761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.150761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.150761 (E_RNA) where: Base-Base interactions energy: -511.923 where: short stacking energy: -233.648 Base-Backbone interact. energy: -0.788 local terms energy: -240.439498 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -72.651 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -686.125746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.125746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.125746 (E_RNA) where: Base-Base interactions energy: -455.315 where: short stacking energy: -192.359 Base-Backbone interact. energy: -3.148 local terms energy: -227.662500 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -60.336 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: 298 Temperature: 1.050000 Total energy: -669.798540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.798540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.798540 (E_RNA) where: Base-Base interactions energy: -460.960 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.635 local terms energy: -208.202922 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -612.894847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.894847 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -192.309 Base-Backbone interact. energy: -0.928 local terms energy: -216.705731 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -57.208 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -567.100156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100156 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -174.840 Base-Backbone interact. energy: -1.704 local terms energy: -199.202386 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -48.157 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -450.276603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.276603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.276603 (E_RNA) where: Base-Base interactions energy: -279.828 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.974 local terms energy: -169.474796 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -21.954 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: 298 Temperature: 1.250000 Total energy: -233.889163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.889163 (E_RNA) where: Base-Base interactions energy: -88.807 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.160 local terms energy: -144.922222 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -9.275 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -301.671719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.671719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.671719 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -89.107 Base-Backbone interact. energy: 0.121 local terms energy: -138.256231 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -221.263546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.263546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.263546 (E_RNA) where: Base-Base interactions energy: -77.338 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.294 local terms energy: -143.631719 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -1.020 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -756.318879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.318879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.318879 (E_RNA) where: Base-Base interactions energy: -521.167 where: short stacking energy: -204.304 Base-Backbone interact. energy: -0.753 local terms energy: -234.398876 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -58.357 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -756.205215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.205215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.205215 (E_RNA) where: Base-Base interactions energy: -514.371 where: short stacking energy: -234.128 Base-Backbone interact. energy: -0.638 local terms energy: -241.196409 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -74.462 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -700.745484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.745484 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -212.084 Base-Backbone interact. energy: -2.421 local terms energy: -232.142214 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -56.704 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: 299 Temperature: 1.050000 Total energy: -685.960912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.960912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960912 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -196.320 Base-Backbone interact. energy: -3.320 local terms energy: -238.851686 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -60.431 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: 299 Temperature: 1.100000 Total energy: -612.419853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.419853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419853 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -176.477 Base-Backbone interact. energy: -1.174 local terms energy: -217.480925 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -61.505 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -579.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.200153 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.721 local terms energy: -186.479015 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -46.214 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -405.288477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.288477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.288477 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -109.599 Base-Backbone interact. energy: -3.212 local terms energy: -168.270104 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -19.735 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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -396.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.487618 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.715 local terms energy: -161.736130 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -18.909 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -224.784327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.784327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.784327 (E_RNA) where: Base-Base interactions energy: -86.629 where: short stacking energy: -68.332 Base-Backbone interact. energy: 1.388 local terms energy: -139.543333 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -6.133 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -199.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.170395 (E_RNA) where: Base-Base interactions energy: -73.048 where: short stacking energy: -66.558 Base-Backbone interact. energy: 0.611 local terms energy: -126.734057 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -2.446 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: 300 Temperature: 0.900000 Total energy: -771.005445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.005445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.005445 (E_RNA) where: Base-Base interactions energy: -515.918 where: short stacking energy: -236.956 Base-Backbone interact. energy: -1.345 local terms energy: -253.742881 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -75.393 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -745.925904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.925904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.925904 (E_RNA) where: Base-Base interactions energy: -526.590 where: short stacking energy: -206.802 Base-Backbone interact. energy: -0.587 local terms energy: -218.748553 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -62.003 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -701.123574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.123574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.123574 (E_RNA) where: Base-Base interactions energy: -477.873 where: short stacking energy: -224.049 Base-Backbone interact. energy: -1.763 local terms energy: -221.487724 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -63.468 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: 300 Temperature: 1.050000 Total energy: -685.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.968901 (E_RNA) where: Base-Base interactions energy: -455.685 where: short stacking energy: -195.765 Base-Backbone interact. energy: -0.277 local terms energy: -230.007077 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -57.391 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -595.833571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833571 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -186.378 Base-Backbone interact. energy: -1.701 local terms energy: -201.801232 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -38.646 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -617.017326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.017326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.017326 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.398 local terms energy: -206.621303 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -43.482 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -416.530052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.530052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.530052 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.996 local terms energy: -179.570079 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -27.397 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -433.926575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.926575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.926575 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.374 local terms energy: -171.895159 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -30.225 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -224.953923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.953923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.953923 (E_RNA) where: Base-Base interactions energy: -85.960 where: short stacking energy: -70.396 Base-Backbone interact. energy: -0.220 local terms energy: -138.774204 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -200.851167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.851167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.851167 (E_RNA) where: Base-Base interactions energy: -88.768 where: short stacking energy: -83.468 Base-Backbone interact. energy: 0.676 local terms energy: -112.759277 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: 8.204 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: 301 Temperature: 0.900000 Total energy: -770.922933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.922933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.922933 (E_RNA) where: Base-Base interactions energy: -516.396 where: short stacking energy: -238.889 Base-Backbone interact. energy: 0.061 local terms energy: -254.588060 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -76.536 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -757.167854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.167854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.167854 (E_RNA) where: Base-Base interactions energy: -523.204 where: short stacking energy: -225.905 Base-Backbone interact. energy: 1.037 local terms energy: -235.001124 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -60.237 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -728.727613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.727613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.727613 (E_RNA) where: Base-Base interactions energy: -502.803 where: short stacking energy: -229.607 Base-Backbone interact. energy: -1.004 local terms energy: -224.920219 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -63.037 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: 301 Temperature: 1.050000 Total energy: -702.290751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.290751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.290751 (E_RNA) where: Base-Base interactions energy: -471.615 where: short stacking energy: -185.553 Base-Backbone interact. energy: -1.493 local terms energy: -229.183653 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -53.127 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -594.883422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883422 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -190.719 Base-Backbone interact. energy: -0.294 local terms energy: -186.177021 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -49.046 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -608.099068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099068 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.024 local terms energy: -213.500722 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -50.866 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -449.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.958100 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -146.994 Base-Backbone interact. energy: -1.558 local terms energy: -167.854387 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.311 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -395.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.846857 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.253 local terms energy: -163.201141 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -24.201 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: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -245.806068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.806068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.806068 (E_RNA) where: Base-Base interactions energy: -109.308 where: short stacking energy: -81.542 Base-Backbone interact. energy: 0.325 local terms energy: -136.822950 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -201.857202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.857202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.857202 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -59.382 Base-Backbone interact. energy: -1.353 local terms energy: -127.614361 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: 6.203 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -766.539541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.539541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.539541 (E_RNA) where: Base-Base interactions energy: -532.531 where: short stacking energy: -218.645 Base-Backbone interact. energy: -0.691 local terms energy: -233.316618 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -64.723 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -767.819531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.819531 (E_RNA) where: Base-Base interactions energy: -530.768 where: short stacking energy: -234.860 Base-Backbone interact. energy: -0.832 local terms energy: -236.219555 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -71.911 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -736.598490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.598490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.598490 (E_RNA) where: Base-Base interactions energy: -507.402 where: short stacking energy: -213.660 Base-Backbone interact. energy: -1.017 local terms energy: -228.179766 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -64.294 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: 302 Temperature: 1.050000 Total energy: -698.801308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.801308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.801308 (E_RNA) where: Base-Base interactions energy: -482.518 where: short stacking energy: -194.036 Base-Backbone interact. energy: -1.355 local terms energy: -214.928762 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -55.485 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: 302 Temperature: 1.100000 Total energy: -633.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.958170 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -186.521 Base-Backbone interact. energy: -1.468 local terms energy: -214.048480 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -55.180 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -576.510822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510822 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.142 local terms energy: -191.616059 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -38.674 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -438.122535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.122535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.122535 (E_RNA) where: Base-Base interactions energy: -269.802 where: short stacking energy: -121.407 Base-Backbone interact. energy: -1.684 local terms energy: -166.635637 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -25.975 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -382.053485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053485 (E_RNA) where: Base-Base interactions energy: -212.829 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.619 local terms energy: -168.605308 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -14.617 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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -214.848031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.848031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.848031 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -67.518 Base-Backbone interact. energy: -0.343 local terms energy: -136.286010 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -209.394560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.394560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.394560 (E_RNA) where: Base-Base interactions energy: -88.607 where: short stacking energy: -77.493 Base-Backbone interact. energy: 0.781 local terms energy: -121.569037 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: 2.402 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -766.363044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.363044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.363044 (E_RNA) where: Base-Base interactions energy: -543.177 where: short stacking energy: -232.417 Base-Backbone interact. energy: -0.947 local terms energy: -222.239141 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -61.432 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -755.046303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.046303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.046303 (E_RNA) where: Base-Base interactions energy: -512.398 where: short stacking energy: -223.974 Base-Backbone interact. energy: -2.182 local terms energy: -240.466432 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -65.815 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -731.609126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.609126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.609126 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -211.573 Base-Backbone interact. energy: -0.302 local terms energy: -242.213799 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -70.920 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: 303 Temperature: 1.050000 Total energy: -716.731666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.731666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.731666 (E_RNA) where: Base-Base interactions energy: -494.210 where: short stacking energy: -203.260 Base-Backbone interact. energy: -0.615 local terms energy: -221.907276 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -53.604 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: 303 Temperature: 1.100000 Total energy: -620.862905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.862905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.862905 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -191.036 Base-Backbone interact. energy: -0.071 local terms energy: -201.817036 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -51.806 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -540.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806489 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.307 local terms energy: -187.585323 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -32.875 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -412.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.347801 (E_RNA) where: Base-Base interactions energy: -247.682 where: short stacking energy: -128.402 Base-Backbone interact. energy: -1.037 local terms energy: -163.628709 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -13.865 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -406.227463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.227463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.227463 (E_RNA) where: Base-Base interactions energy: -244.883 where: short stacking energy: -127.519 Base-Backbone interact. energy: 0.429 local terms energy: -161.773040 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -25.037 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -231.801615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.801615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.801615 (E_RNA) where: Base-Base interactions energy: -85.693 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.787 local terms energy: -145.321737 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -216.812912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812912 (E_RNA) where: Base-Base interactions energy: -95.756 where: short stacking energy: -65.519 Base-Backbone interact. energy: 1.945 local terms energy: -123.001550 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: 2.740 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -766.196966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.196966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.196966 (E_RNA) where: Base-Base interactions energy: -537.720 where: short stacking energy: -222.298 Base-Backbone interact. energy: -0.511 local terms energy: -227.966190 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -722.880692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.880692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.880692 (E_RNA) where: Base-Base interactions energy: -485.147 where: short stacking energy: -220.975 Base-Backbone interact. energy: -1.922 local terms energy: -235.811771 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -65.978 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -707.301493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.301493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.301493 (E_RNA) where: Base-Base interactions energy: -483.505 where: short stacking energy: -205.379 Base-Backbone interact. energy: 0.899 local terms energy: -224.695373 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -57.205 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -711.339305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.339305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.339305 (E_RNA) where: Base-Base interactions energy: -487.764 where: short stacking energy: -222.984 Base-Backbone interact. energy: -0.872 local terms energy: -222.703256 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -72.704 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: 304 Temperature: 1.100000 Total energy: -630.046234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.046234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.046234 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -195.318 Base-Backbone interact. energy: 0.456 local terms energy: -204.710794 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -49.315 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -552.182449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182449 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -178.457 Base-Backbone interact. energy: -2.397 local terms energy: -194.360186 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -43.018 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -405.548413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.548413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.548413 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -116.298 Base-Backbone interact. energy: -1.040 local terms energy: -156.760737 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -20.021 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -431.767385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.767385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.767385 (E_RNA) where: Base-Base interactions energy: -271.195 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.198 local terms energy: -160.374176 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -28.664 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -275.089349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.089349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.089349 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.286 local terms energy: -136.413243 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -5.957 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -204.019275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.019275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.019275 (E_RNA) where: Base-Base interactions energy: -63.282 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.941 local terms energy: -139.796502 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: 1.241 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -767.617144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.617144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.617144 (E_RNA) where: Base-Base interactions energy: -533.073 where: short stacking energy: -232.048 Base-Backbone interact. energy: 2.696 local terms energy: -237.240151 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -63.447 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -723.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.238695 (E_RNA) where: Base-Base interactions energy: -496.948 where: short stacking energy: -227.192 Base-Backbone interact. energy: -1.668 local terms energy: -224.622677 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -62.507 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -705.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.057714 (E_RNA) where: Base-Base interactions energy: -484.792 where: short stacking energy: -199.101 Base-Backbone interact. energy: -2.628 local terms energy: -217.636851 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -54.602 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -736.326157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.326157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.326157 (E_RNA) where: Base-Base interactions energy: -503.807 where: short stacking energy: -224.870 Base-Backbone interact. energy: -0.633 local terms energy: -231.886265 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -67.465 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: 305 Temperature: 1.100000 Total energy: -633.374914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.374914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.374914 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -185.303 Base-Backbone interact. energy: -0.786 local terms energy: -213.119921 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -51.857 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -570.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979567 (E_RNA) where: Base-Base interactions energy: -382.934 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.445 local terms energy: -187.600341 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -56.497 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -408.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.730168 (E_RNA) where: Base-Base interactions energy: -249.300 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.668 local terms energy: -158.762174 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -15.410 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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -472.356716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356716 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -138.222 Base-Backbone interact. energy: 2.191 local terms energy: -183.059588 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -33.417 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -273.595764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.595764 (E_RNA) where: Base-Base interactions energy: -124.987 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.031 local terms energy: -148.577888 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -8.491 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -201.082826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.082826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.082826 (E_RNA) where: Base-Base interactions energy: -72.105 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.409 local terms energy: -128.568489 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: 1.434 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -757.728741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.728741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.728741 (E_RNA) where: Base-Base interactions energy: -527.263 where: short stacking energy: -217.929 Base-Backbone interact. energy: -0.907 local terms energy: -229.559361 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -56.140 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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -738.558455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.558455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.558455 (E_RNA) where: Base-Base interactions energy: -493.255 where: short stacking energy: -232.160 Base-Backbone interact. energy: -1.735 local terms energy: -243.567733 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -69.069 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -732.466886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.466886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.466886 (E_RNA) where: Base-Base interactions energy: -490.441 where: short stacking energy: -220.364 Base-Backbone interact. energy: -0.877 local terms energy: -241.148734 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -72.926 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: 306 Temperature: 1.050000 Total energy: -694.976537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.976537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.976537 (E_RNA) where: Base-Base interactions energy: -459.066 where: short stacking energy: -192.434 Base-Backbone interact. energy: -1.896 local terms energy: -234.014939 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -64.208 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: 306 Temperature: 1.100000 Total energy: -646.507125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.507125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.507125 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -191.958 Base-Backbone interact. energy: -0.217 local terms energy: -207.982631 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -58.472 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.235086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.235086 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -187.193 Base-Backbone interact. energy: 0.240 local terms energy: -206.827945 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.629 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -419.643799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.643799 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.180 local terms energy: -153.784976 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -28.610 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: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -402.069338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.069338 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -117.903 Base-Backbone interact. energy: -1.899 local terms energy: -143.475162 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -21.527 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -244.336990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.336990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.336990 (E_RNA) where: Base-Base interactions energy: -129.091 where: short stacking energy: -88.224 Base-Backbone interact. energy: -1.290 local terms energy: -113.955170 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -2.160 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -217.233696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.233696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.233696 (E_RNA) where: Base-Base interactions energy: -81.161 where: short stacking energy: -77.934 Base-Backbone interact. energy: 1.368 local terms energy: -137.440869 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -0.482 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -780.632201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.632201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.632201 (E_RNA) where: Base-Base interactions energy: -534.822 where: short stacking energy: -224.970 Base-Backbone interact. energy: -0.309 local terms energy: -245.501311 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -60.403 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -751.266957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.266957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.266957 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -229.170 Base-Backbone interact. energy: -0.245 local terms energy: -252.507457 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -74.793 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -710.760893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.760893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.760893 (E_RNA) where: Base-Base interactions energy: -475.481 where: short stacking energy: -208.153 Base-Backbone interact. energy: -1.556 local terms energy: -233.724445 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -70.384 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: 307 Temperature: 1.050000 Total energy: -680.201396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.201396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.201396 (E_RNA) where: Base-Base interactions energy: -450.810 where: short stacking energy: -183.965 Base-Backbone interact. energy: -1.505 local terms energy: -227.886716 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -55.340 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: 307 Temperature: 1.100000 Total energy: -651.572508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.572508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.572508 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -207.165 Base-Backbone interact. energy: -0.091 local terms energy: -211.479488 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -56.942 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -600.730031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730031 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -185.853 Base-Backbone interact. energy: 2.098 local terms energy: -189.062122 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -42.661 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -446.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.163507 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -132.864 Base-Backbone interact. energy: 2.337 local terms energy: -184.520876 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -25.470 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -411.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.466054 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -105.052 Base-Backbone interact. energy: -2.035 local terms energy: -172.545204 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -23.524 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -224.813903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.813903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.813903 (E_RNA) where: Base-Base interactions energy: -77.649 where: short stacking energy: -66.223 Base-Backbone interact. energy: -1.188 local terms energy: -145.977424 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: 4.484 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -217.837217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.837217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.837217 (E_RNA) where: Base-Base interactions energy: -89.397 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.290 local terms energy: -128.150365 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: 1.056 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -775.958643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.958643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.958643 (E_RNA) where: Base-Base interactions energy: -523.565 where: short stacking energy: -222.666 Base-Backbone interact. energy: -0.896 local terms energy: -251.497322 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -60.120 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -751.651980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.651980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.651980 (E_RNA) where: Base-Base interactions energy: -508.440 where: short stacking energy: -225.601 Base-Backbone interact. energy: -0.157 local terms energy: -243.055823 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -74.443 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -738.132041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.132041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.132041 (E_RNA) where: Base-Base interactions energy: -495.594 where: short stacking energy: -229.625 Base-Backbone interact. energy: -1.135 local terms energy: -241.402475 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -65.969 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: 308 Temperature: 1.050000 Total energy: -682.340344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.340344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.340344 (E_RNA) where: Base-Base interactions energy: -473.695 where: short stacking energy: -197.661 Base-Backbone interact. energy: -2.028 local terms energy: -206.616974 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -54.044 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -628.973538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.973538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.973538 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -183.671 Base-Backbone interact. energy: 0.637 local terms energy: -205.379352 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -44.154 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -557.347546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347546 (E_RNA) where: Base-Base interactions energy: -366.477 where: short stacking energy: -149.795 Base-Backbone interact. energy: 0.368 local terms energy: -191.238660 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -43.050 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -432.000506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.000506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.000506 (E_RNA) where: Base-Base interactions energy: -266.777 where: short stacking energy: -129.097 Base-Backbone interact. energy: -1.423 local terms energy: -163.800307 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -17.160 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -413.918242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.918242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.918242 (E_RNA) where: Base-Base interactions energy: -242.801 where: short stacking energy: -127.492 Base-Backbone interact. energy: 0.465 local terms energy: -171.581953 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -25.474 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -302.368220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368220 (E_RNA) where: Base-Base interactions energy: -154.404 where: short stacking energy: -91.193 Base-Backbone interact. energy: -1.024 local terms energy: -146.940439 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -197.905903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.905903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.905903 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -48.072 Base-Backbone interact. energy: 1.822 local terms energy: -131.984757 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: 10.505 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -761.409631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.409631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.409631 (E_RNA) where: Base-Base interactions energy: -504.501 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.372 local terms energy: -256.536346 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -69.865 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -757.994743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.994743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.994743 (E_RNA) where: Base-Base interactions energy: -507.807 where: short stacking energy: -244.925 Base-Backbone interact. energy: -1.350 local terms energy: -248.838315 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -72.758 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -732.439677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.439677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.439677 (E_RNA) where: Base-Base interactions energy: -495.568 where: short stacking energy: -213.345 Base-Backbone interact. energy: -1.651 local terms energy: -235.221312 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -68.911 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: 309 Temperature: 1.050000 Total energy: -662.226442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.226442 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -211.291 Base-Backbone interact. energy: -0.052 local terms energy: -225.250009 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -61.679 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -680.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.001326 (E_RNA) where: Base-Base interactions energy: -463.945 where: short stacking energy: -191.484 Base-Backbone interact. energy: 2.569 local terms energy: -218.624787 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -57.564 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -550.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844923 (E_RNA) where: Base-Base interactions energy: -363.181 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.915 local terms energy: -186.748947 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -434.744402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.744402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.744402 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -151.010 Base-Backbone interact. energy: 1.833 local terms energy: -177.953641 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -37.283 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -417.289820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.289820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.289820 (E_RNA) where: Base-Base interactions energy: -260.012 where: short stacking energy: -123.451 Base-Backbone interact. energy: -1.924 local terms energy: -155.353702 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -17.783 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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -232.557082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.557082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.557082 (E_RNA) where: Base-Base interactions energy: -103.478 where: short stacking energy: -83.664 Base-Backbone interact. energy: 2.910 local terms energy: -131.988797 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -220.604067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.604067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.604067 (E_RNA) where: Base-Base interactions energy: -86.401 where: short stacking energy: -74.359 Base-Backbone interact. energy: -1.184 local terms energy: -133.018836 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -6.297 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -757.871526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.871526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.871526 (E_RNA) where: Base-Base interactions energy: -513.349 where: short stacking energy: -209.683 Base-Backbone interact. energy: -1.077 local terms energy: -243.445506 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -58.380 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -741.374557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.374557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.374557 (E_RNA) where: Base-Base interactions energy: -500.000 where: short stacking energy: -227.101 Base-Backbone interact. energy: -0.725 local terms energy: -240.649392 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -68.839 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: 310 Temperature: 1.000000 Total energy: -689.556287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.556287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.556287 (E_RNA) where: Base-Base interactions energy: -467.187 where: short stacking energy: -208.331 Base-Backbone interact. energy: -2.244 local terms energy: -220.124967 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -59.218 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -714.285400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.285400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.285400 (E_RNA) where: Base-Base interactions energy: -504.782 where: short stacking energy: -193.463 Base-Backbone interact. energy: 0.048 local terms energy: -209.551398 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -669.301429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.301429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.301429 (E_RNA) where: Base-Base interactions energy: -466.837 where: short stacking energy: -187.317 Base-Backbone interact. energy: -2.021 local terms energy: -200.443452 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -49.830 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -544.696157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696157 (E_RNA) where: Base-Base interactions energy: -350.820 where: short stacking energy: -157.525 Base-Backbone interact. energy: -2.049 local terms energy: -191.826754 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -41.309 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -459.825076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.825076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825076 (E_RNA) where: Base-Base interactions energy: -278.099 where: short stacking energy: -132.679 Base-Backbone interact. energy: 1.016 local terms energy: -182.742125 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -38.395 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -456.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.164991 (E_RNA) where: Base-Base interactions energy: -282.029 where: short stacking energy: -143.102 Base-Backbone interact. energy: -1.205 local terms energy: -172.931187 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -33.324 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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -245.254469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.254469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.254469 (E_RNA) where: Base-Base interactions energy: -90.576 where: short stacking energy: -58.045 Base-Backbone interact. energy: 2.378 local terms energy: -157.056462 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -1.729 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -194.174294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.174294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.174294 (E_RNA) where: Base-Base interactions energy: -69.587 where: short stacking energy: -61.278 Base-Backbone interact. energy: 2.717 local terms energy: -127.303992 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: 4.688 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -748.552863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.552863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.552863 (E_RNA) where: Base-Base interactions energy: -496.529 where: short stacking energy: -215.298 Base-Backbone interact. energy: -1.768 local terms energy: -250.256499 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -65.043 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -728.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.729505 (E_RNA) where: Base-Base interactions energy: -495.137 where: short stacking energy: -228.503 Base-Backbone interact. energy: -1.736 local terms energy: -231.856746 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -69.414 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: 311 Temperature: 1.000000 Total energy: -696.941530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.941530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.941530 (E_RNA) where: Base-Base interactions energy: -458.394 where: short stacking energy: -217.876 Base-Backbone interact. energy: -3.396 local terms energy: -235.151382 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -65.617 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -707.582809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.582809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.582809 (E_RNA) where: Base-Base interactions energy: -487.017 where: short stacking energy: -217.846 Base-Backbone interact. energy: -0.279 local terms energy: -220.287484 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -62.496 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -628.071714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.071714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.071714 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -181.683 Base-Backbone interact. energy: -1.079 local terms energy: -180.565701 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.237 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -551.774878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774878 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -168.947 Base-Backbone interact. energy: 1.840 local terms energy: -193.177956 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -36.768 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -428.292481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.292481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.292481 (E_RNA) where: Base-Base interactions energy: -273.381 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.833 local terms energy: -154.077694 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -21.472 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -428.471678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.471678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.471678 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.460 local terms energy: -172.606542 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -18.537 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -219.336625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.336625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336625 (E_RNA) where: Base-Base interactions energy: -69.226 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.645 local terms energy: -149.466067 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -2.688 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -213.937599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937599 (E_RNA) where: Base-Base interactions energy: -85.268 where: short stacking energy: -60.373 Base-Backbone interact. energy: 4.697 local terms energy: -133.367454 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: 9.835 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -750.946862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.946862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.946862 (E_RNA) where: Base-Base interactions energy: -503.854 where: short stacking energy: -227.640 Base-Backbone interact. energy: -0.299 local terms energy: -246.793822 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -69.313 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -725.334861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.334861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.334861 (E_RNA) where: Base-Base interactions energy: -481.653 where: short stacking energy: -223.312 Base-Backbone interact. energy: -1.834 local terms energy: -241.847703 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -60.631 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -708.238927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238927 (E_RNA) where: Base-Base interactions energy: -483.616 where: short stacking energy: -218.709 Base-Backbone interact. energy: -0.487 local terms energy: -224.136207 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -58.856 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: 312 Temperature: 1.050000 Total energy: -686.630952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.630952 (E_RNA) where: Base-Base interactions energy: -471.231 where: short stacking energy: -216.867 Base-Backbone interact. energy: -1.564 local terms energy: -213.835790 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -62.368 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -628.854360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.854360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.854360 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -183.689 Base-Backbone interact. energy: -1.811 local terms energy: -195.700534 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -48.791 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -564.667669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667669 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.959 local terms energy: -194.455781 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.482 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -443.432810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432810 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.910 local terms energy: -166.964192 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -22.676 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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -406.974010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.974010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.974010 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -103.666 Base-Backbone interact. energy: -2.311 local terms energy: -147.500585 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -11.864 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: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -236.281756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.281756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.281756 (E_RNA) where: Base-Base interactions energy: -92.216 where: short stacking energy: -81.900 Base-Backbone interact. energy: 0.848 local terms energy: -144.913078 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -224.476638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.476638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.476638 (E_RNA) where: Base-Base interactions energy: -98.608 where: short stacking energy: -56.274 Base-Backbone interact. energy: -0.695 local terms energy: -125.173511 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: 6.976 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -756.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.886584 (E_RNA) where: Base-Base interactions energy: -517.918 where: short stacking energy: -234.561 Base-Backbone interact. energy: -0.145 local terms energy: -238.823975 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -58.949 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -759.878166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.878166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.878166 (E_RNA) where: Base-Base interactions energy: -509.522 where: short stacking energy: -228.603 Base-Backbone interact. energy: -1.176 local terms energy: -249.180901 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -72.992 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -714.939163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.939163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.939163 (E_RNA) where: Base-Base interactions energy: -483.155 where: short stacking energy: -207.732 Base-Backbone interact. energy: -0.624 local terms energy: -231.160769 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -65.359 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: 313 Temperature: 1.050000 Total energy: -683.839640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.839640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.839640 (E_RNA) where: Base-Base interactions energy: -453.567 where: short stacking energy: -217.855 Base-Backbone interact. energy: -2.191 local terms energy: -228.081214 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -57.746 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -630.170458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.170458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.170458 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -176.663 Base-Backbone interact. energy: -2.057 local terms energy: -206.000353 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -54.846 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -584.144032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144032 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -183.589 Base-Backbone interact. energy: -0.370 local terms energy: -205.143267 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -43.178 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -468.674221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.674221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.674221 (E_RNA) where: Base-Base interactions energy: -292.219 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.403 local terms energy: -176.051887 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -26.858 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -409.954285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.954285 (E_RNA) where: Base-Base interactions energy: -241.204 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.359 local terms energy: -168.391468 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -23.689 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -247.315994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.315994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.315994 (E_RNA) where: Base-Base interactions energy: -99.121 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.523 local terms energy: -147.672176 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -211.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.179173 (E_RNA) where: Base-Base interactions energy: -82.307 where: short stacking energy: -50.308 Base-Backbone interact. energy: -1.595 local terms energy: -127.277331 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: 1.018 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -755.093689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.093689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.093689 (E_RNA) where: Base-Base interactions energy: -504.683 where: short stacking energy: -237.939 Base-Backbone interact. energy: 0.150 local terms energy: -250.560965 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -71.003 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -732.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.155658 (E_RNA) where: Base-Base interactions energy: -497.611 where: short stacking energy: -213.734 Base-Backbone interact. energy: -0.446 local terms energy: -234.099092 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -60.297 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: 314 Temperature: 1.000000 Total energy: -693.280518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.280518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.280518 (E_RNA) where: Base-Base interactions energy: -473.292 where: short stacking energy: -209.238 Base-Backbone interact. energy: -2.631 local terms energy: -217.356981 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -58.964 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -693.216872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.216872 (E_RNA) where: Base-Base interactions energy: -462.826 where: short stacking energy: -202.789 Base-Backbone interact. energy: 0.240 local terms energy: -230.630150 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -67.164 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -580.206020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.206020 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -189.117 Base-Backbone interact. energy: -0.519 local terms energy: -195.834024 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -46.987 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -621.430602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.430602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.430602 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.804 local terms energy: -201.843571 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -42.167 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -426.624926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.624926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.624926 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.223 local terms energy: -172.209559 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -29.316 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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -377.452032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.452032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452032 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.405 local terms energy: -154.300139 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -20.783 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -225.289084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.289084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.289084 (E_RNA) where: Base-Base interactions energy: -86.289 where: short stacking energy: -68.112 Base-Backbone interact. energy: 3.585 local terms energy: -142.584382 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -7.292 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -190.348252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.348252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.348252 (E_RNA) where: Base-Base interactions energy: -102.421 where: short stacking energy: -75.043 Base-Backbone interact. energy: 1.227 local terms energy: -89.154744 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 4.362 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -752.687367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.687367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.687367 (E_RNA) where: Base-Base interactions energy: -508.098 where: short stacking energy: -234.170 Base-Backbone interact. energy: -1.619 local terms energy: -242.969520 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -71.817 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -711.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.840405 (E_RNA) where: Base-Base interactions energy: -472.805 where: short stacking energy: -223.361 Base-Backbone interact. energy: -1.145 local terms energy: -237.890268 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -66.791 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -740.836066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.836066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.836066 (E_RNA) where: Base-Base interactions energy: -492.695 where: short stacking energy: -213.324 Base-Backbone interact. energy: -1.452 local terms energy: -246.689305 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -68.065 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -672.547398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.547398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.547398 (E_RNA) where: Base-Base interactions energy: -458.865 where: short stacking energy: -210.777 Base-Backbone interact. energy: 0.364 local terms energy: -214.045692 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -64.367 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -632.894571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.894571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.894571 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -197.036 Base-Backbone interact. energy: -2.127 local terms energy: -209.520752 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -60.716 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -619.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563988 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.484 local terms energy: -202.577936 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -48.265 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -448.337586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.337586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.337586 (E_RNA) where: Base-Base interactions energy: -273.178 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.787 local terms energy: -174.371988 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -31.160 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -374.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.813670 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.595 local terms energy: -152.748742 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -23.477 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -237.372117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.372117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.372117 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -78.982 Base-Backbone interact. energy: -2.594 local terms energy: -124.186645 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -1.846 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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -196.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.225509 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -61.430 Base-Backbone interact. energy: -1.397 local terms energy: -119.149789 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: 9.012 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -748.337017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.337017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.337017 (E_RNA) where: Base-Base interactions energy: -499.216 where: short stacking energy: -241.487 Base-Backbone interact. energy: -3.621 local terms energy: -245.499648 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -68.341 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -717.223231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.223231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.223231 (E_RNA) where: Base-Base interactions energy: -477.896 where: short stacking energy: -212.742 Base-Backbone interact. energy: -4.082 local terms energy: -235.245219 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -63.123 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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -742.006090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.006090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.006090 (E_RNA) where: Base-Base interactions energy: -506.653 where: short stacking energy: -222.637 Base-Backbone interact. energy: -1.190 local terms energy: -234.163796 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -62.341 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -717.996397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.996397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.996397 (E_RNA) where: Base-Base interactions energy: -489.021 where: short stacking energy: -208.820 Base-Backbone interact. energy: -0.758 local terms energy: -228.216890 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -68.220 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -610.592666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592666 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -173.150 Base-Backbone interact. energy: 1.387 local terms energy: -190.947316 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -39.591 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -627.237858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.237858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.237858 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -196.270 Base-Backbone interact. energy: -0.763 local terms energy: -192.814269 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.634 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -451.922223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.922223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.922223 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -127.478 Base-Backbone interact. energy: -1.485 local terms energy: -188.881150 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -33.959 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -332.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.666904 (E_RNA) where: Base-Base interactions energy: -174.036 where: short stacking energy: -92.867 Base-Backbone interact. energy: 3.357 local terms energy: -161.987405 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -14.780 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -214.678300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.678300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.678300 (E_RNA) where: Base-Base interactions energy: -77.508 where: short stacking energy: -68.798 Base-Backbone interact. energy: 3.555 local terms energy: -140.725211 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -2.377 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -188.825679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.825679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.825679 (E_RNA) where: Base-Base interactions energy: -71.773 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.178 local terms energy: -116.874032 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: 14.694 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -763.998376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.998376 (E_RNA) where: Base-Base interactions energy: -507.283 where: short stacking energy: -224.974 Base-Backbone interact. energy: -2.236 local terms energy: -254.479450 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -67.714 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -754.625135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.625135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.625135 (E_RNA) where: Base-Base interactions energy: -515.538 where: short stacking energy: -228.375 Base-Backbone interact. energy: -0.296 local terms energy: -238.791821 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -63.914 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: 317 Temperature: 1.000000 Total energy: -703.270690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.270690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.270690 (E_RNA) where: Base-Base interactions energy: -452.406 where: short stacking energy: -198.211 Base-Backbone interact. energy: -2.202 local terms energy: -248.663494 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -68.150 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -721.546556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.546556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.546556 (E_RNA) where: Base-Base interactions energy: -509.524 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.079 local terms energy: -211.942739 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -73.160 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -640.556114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.556114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.556114 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -186.741 Base-Backbone interact. energy: -2.041 local terms energy: -200.273191 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -54.332 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -612.153511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.153511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.153511 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -199.695 Base-Backbone interact. energy: -0.548 local terms energy: -209.389123 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -55.162 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -472.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896619 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -144.607 Base-Backbone interact. energy: -1.549 local terms energy: -185.506784 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -38.396 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -371.031092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.031092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.031092 (E_RNA) where: Base-Base interactions energy: -223.142 where: short stacking energy: -127.283 Base-Backbone interact. energy: -1.672 local terms energy: -146.217251 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -14.823 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -220.503673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.503673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.503673 (E_RNA) where: Base-Base interactions energy: -88.649 where: short stacking energy: -60.243 Base-Backbone interact. energy: 0.568 local terms energy: -132.422057 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -8.639 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -201.937845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.937845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.937845 (E_RNA) where: Base-Base interactions energy: -92.088 where: short stacking energy: -61.463 Base-Backbone interact. energy: -1.507 local terms energy: -108.342961 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: 4.347 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -760.753042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.753042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.753042 (E_RNA) where: Base-Base interactions energy: -520.518 where: short stacking energy: -247.227 Base-Backbone interact. energy: -0.380 local terms energy: -239.855475 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -68.390 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -744.219516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.219516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.219516 (E_RNA) where: Base-Base interactions energy: -500.160 where: short stacking energy: -213.845 Base-Backbone interact. energy: -0.656 local terms energy: -243.402956 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -69.020 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: 318 Temperature: 1.000000 Total energy: -671.082911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.082911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.082911 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -198.579 Base-Backbone interact. energy: -0.482 local terms energy: -215.179885 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -61.772 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -719.143680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.143680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.143680 (E_RNA) where: Base-Base interactions energy: -483.198 where: short stacking energy: -216.818 Base-Backbone interact. energy: 0.342 local terms energy: -236.287455 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -70.983 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -630.759828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.759828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.759828 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -167.030 Base-Backbone interact. energy: 0.546 local terms energy: -198.723188 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.922 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -566.954296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954296 (E_RNA) where: Base-Base interactions energy: -349.246 where: short stacking energy: -179.633 Base-Backbone interact. energy: -0.226 local terms energy: -217.482281 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -51.558 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -461.078537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.078537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.078537 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -136.401 Base-Backbone interact. energy: 2.327 local terms energy: -179.069671 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -38.564 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -364.334337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.334337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334337 (E_RNA) where: Base-Base interactions energy: -204.303 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.686 local terms energy: -159.346080 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -21.445 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -203.321912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.321912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.321912 (E_RNA) where: Base-Base interactions energy: -71.322 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.305 local terms energy: -131.695267 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: 0.169 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -224.672736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.672736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.672736 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -64.143 Base-Backbone interact. energy: 1.364 local terms energy: -139.806064 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -5.744 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -762.751754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.751754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.751754 (E_RNA) where: Base-Base interactions energy: -519.105 where: short stacking energy: -242.995 Base-Backbone interact. energy: -0.269 local terms energy: -243.377941 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -68.483 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -703.610306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.610306 (E_RNA) where: Base-Base interactions energy: -488.297 where: short stacking energy: -205.568 Base-Backbone interact. energy: -1.089 local terms energy: -214.223902 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -59.382 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -712.952560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.952560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.952560 (E_RNA) where: Base-Base interactions energy: -475.241 where: short stacking energy: -190.608 Base-Backbone interact. energy: -1.976 local terms energy: -235.735712 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -60.958 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -696.496579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.496579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.496579 (E_RNA) where: Base-Base interactions energy: -485.703 where: short stacking energy: -222.495 Base-Backbone interact. energy: -0.260 local terms energy: -210.534371 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -61.669 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -610.887273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.887273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887273 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -180.713 Base-Backbone interact. energy: -1.064 local terms energy: -192.681317 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -46.140 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -558.773788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773788 (E_RNA) where: Base-Base interactions energy: -349.370 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.579 local terms energy: -208.824924 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -44.624 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -483.334503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.334503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.334503 (E_RNA) where: Base-Base interactions energy: -297.675 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.421 local terms energy: -185.238503 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -39.432 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: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -359.237667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.237667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.237667 (E_RNA) where: Base-Base interactions energy: -219.360 where: short stacking energy: -117.345 Base-Backbone interact. energy: 2.049 local terms energy: -141.926203 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -8.133 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -239.704622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.704622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.704622 (E_RNA) where: Base-Base interactions energy: -102.876 where: short stacking energy: -65.518 Base-Backbone interact. energy: -1.046 local terms energy: -135.781950 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -2.720 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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -212.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071535 (E_RNA) where: Base-Base interactions energy: -86.700 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.760 local terms energy: -124.611338 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: 2.921 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -755.311652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.311652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.311652 (E_RNA) where: Base-Base interactions energy: -508.464 where: short stacking energy: -244.296 Base-Backbone interact. energy: -1.115 local terms energy: -245.733164 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -68.008 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -723.630257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.630257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.630257 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -215.773 Base-Backbone interact. energy: -0.341 local terms energy: -238.238483 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -62.447 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -719.906483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.906483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.906483 (E_RNA) where: Base-Base interactions energy: -483.902 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.913 local terms energy: -235.092141 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -67.115 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -690.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.952107 (E_RNA) where: Base-Base interactions energy: -453.253 where: short stacking energy: -213.964 Base-Backbone interact. energy: 1.461 local terms energy: -239.160277 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -626.933109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.933109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.933109 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -188.108 Base-Backbone interact. energy: -1.749 local terms energy: -208.860667 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -50.810 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -538.288060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288060 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.031 local terms energy: -198.333017 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -45.454 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -455.685127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.685127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685127 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.130 local terms energy: -194.117803 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -43.026 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -381.182391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182391 (E_RNA) where: Base-Base interactions energy: -228.650 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.497 local terms energy: -152.035135 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -20.133 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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -223.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.785397 (E_RNA) where: Base-Base interactions energy: -81.281 where: short stacking energy: -67.550 Base-Backbone interact. energy: -1.314 local terms energy: -141.190325 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -1.808 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -231.454549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.454549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.454549 (E_RNA) where: Base-Base interactions energy: -115.523 where: short stacking energy: -77.078 Base-Backbone interact. energy: -1.905 local terms energy: -114.026805 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 6.597 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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -747.600764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.600764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.600764 (E_RNA) where: Base-Base interactions energy: -496.572 where: short stacking energy: -226.275 Base-Backbone interact. energy: -1.182 local terms energy: -249.847315 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -62.427 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -753.118467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.118467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.118467 (E_RNA) where: Base-Base interactions energy: -503.934 where: short stacking energy: -230.149 Base-Backbone interact. energy: -0.132 local terms energy: -249.052544 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -70.841 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: 321 Temperature: 1.000000 Total energy: -708.668809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.668809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.668809 (E_RNA) where: Base-Base interactions energy: -476.080 where: short stacking energy: -202.656 Base-Backbone interact. energy: 0.860 local terms energy: -233.448786 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -58.829 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -677.262174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.262174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.262174 (E_RNA) where: Base-Base interactions energy: -453.593 where: short stacking energy: -199.983 Base-Backbone interact. energy: -0.210 local terms energy: -223.458763 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -59.744 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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -642.624554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.624554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.624554 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -181.717 Base-Backbone interact. energy: -2.682 local terms energy: -195.900114 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -45.371 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: 321 Temperature: 1.150000 Total energy: -489.117084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.117084 (E_RNA) where: Base-Base interactions energy: -301.720 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.848 local terms energy: -186.549015 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -38.029 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -503.398816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.398816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398816 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.260 local terms energy: -162.600126 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.120 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -334.223982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.223982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.223982 (E_RNA) where: Base-Base interactions energy: -174.112 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.450 local terms energy: -159.662569 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -14.642 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -229.289399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289399 (E_RNA) where: Base-Base interactions energy: -82.954 where: short stacking energy: -74.756 Base-Backbone interact. energy: 1.897 local terms energy: -148.232919 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -6.486 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -197.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.701367 (E_RNA) where: Base-Base interactions energy: -76.250 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.254 local terms energy: -121.197616 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: 1.571 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -765.191004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.191004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.191004 (E_RNA) where: Base-Base interactions energy: -524.254 where: short stacking energy: -218.007 Base-Backbone interact. energy: -2.594 local terms energy: -238.342660 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -66.571 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -721.574259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.574259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.574259 (E_RNA) where: Base-Base interactions energy: -488.335 where: short stacking energy: -211.537 Base-Backbone interact. energy: -1.129 local terms energy: -232.109783 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -64.809 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: 322 Temperature: 1.000000 Total energy: -702.293769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.293769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.293769 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -209.587 Base-Backbone interact. energy: -1.530 local terms energy: -231.578321 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -64.379 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -665.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.597370 (E_RNA) where: Base-Base interactions energy: -452.863 where: short stacking energy: -209.034 Base-Backbone interact. energy: -0.153 local terms energy: -212.581769 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -62.701 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -621.893990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.893990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.893990 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -175.735 Base-Backbone interact. energy: 0.098 local terms energy: -209.136132 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -54.785 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: 322 Temperature: 1.150000 Total energy: -468.152637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.152637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152637 (E_RNA) where: Base-Base interactions energy: -289.627 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.698 local terms energy: -177.827858 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -518.089728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.089728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.089728 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -144.688 Base-Backbone interact. energy: -1.500 local terms energy: -189.733402 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -40.734 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -384.713898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.713898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.713898 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.042 local terms energy: -154.153829 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -25.055 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -214.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588915 (E_RNA) where: Base-Base interactions energy: -91.315 where: short stacking energy: -77.440 Base-Backbone interact. energy: -2.270 local terms energy: -121.003731 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: 8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -205.674243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.674243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.674243 (E_RNA) where: Base-Base interactions energy: -92.364 where: short stacking energy: -54.637 Base-Backbone interact. energy: 0.595 local terms energy: -113.904954 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: 7.987 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -765.637516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.637516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.637516 (E_RNA) where: Base-Base interactions energy: -527.388 where: short stacking energy: -223.827 Base-Backbone interact. energy: -0.939 local terms energy: -237.310095 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -64.407 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -735.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.644785 (E_RNA) where: Base-Base interactions energy: -499.808 where: short stacking energy: -216.202 Base-Backbone interact. energy: -1.325 local terms energy: -234.511831 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -64.736 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: 323 Temperature: 1.000000 Total energy: -684.793113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.793113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.793113 (E_RNA) where: Base-Base interactions energy: -458.241 where: short stacking energy: -211.865 Base-Backbone interact. energy: -1.454 local terms energy: -225.098861 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -59.181 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -676.996300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.996300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.996300 (E_RNA) where: Base-Base interactions energy: -458.880 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.781 local terms energy: -217.335268 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -55.961 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -622.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.918831 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -181.302 Base-Backbone interact. energy: -2.415 local terms energy: -212.720352 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.114 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -561.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196559 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -183.196 Base-Backbone interact. energy: -0.459 local terms energy: -191.935607 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.567 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -469.529301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.529301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.529301 (E_RNA) where: Base-Base interactions energy: -296.897 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.777 local terms energy: -171.855138 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -30.253 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: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -379.493353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.493353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.493353 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -101.200 Base-Backbone interact. energy: 1.313 local terms energy: -159.866513 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -14.692 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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -210.628750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.628750 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -62.500 Base-Backbone interact. energy: -2.153 local terms energy: -125.963712 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: 4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -202.504617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.504617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.504617 (E_RNA) where: Base-Base interactions energy: -67.115 where: short stacking energy: -64.513 Base-Backbone interact. energy: -0.303 local terms energy: -135.086615 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -7.736 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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -760.921468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.921468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.921468 (E_RNA) where: Base-Base interactions energy: -517.034 where: short stacking energy: -232.898 Base-Backbone interact. energy: 0.058 local terms energy: -243.945382 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -65.662 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -721.374688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.374688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.374688 (E_RNA) where: Base-Base interactions energy: -493.119 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.218 local terms energy: -228.038001 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -62.999 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -687.222271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.222271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.222271 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -212.593 Base-Backbone interact. energy: -1.367 local terms energy: -236.364042 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -64.304 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: 324 Temperature: 1.050000 Total energy: -670.273578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.273578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.273578 (E_RNA) where: Base-Base interactions energy: -448.129 where: short stacking energy: -195.129 Base-Backbone interact. energy: -0.840 local terms energy: -221.304857 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -55.918 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -644.609655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.609655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.609655 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -194.037 Base-Backbone interact. energy: -2.984 local terms energy: -198.216043 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -52.335 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -576.301170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301170 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.772 local terms energy: -214.556113 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -443.303046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.303046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.303046 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.226 local terms energy: -180.834858 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -28.888 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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -364.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757742 (E_RNA) where: Base-Base interactions energy: -232.049 where: short stacking energy: -112.678 Base-Backbone interact. energy: -1.817 local terms energy: -130.891109 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.355 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -222.879584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.879584 (E_RNA) where: Base-Base interactions energy: -93.159 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.028 local terms energy: -129.692100 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: 3.563 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -199.545594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.545594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.545594 (E_RNA) where: Base-Base interactions energy: -77.849 where: short stacking energy: -67.556 Base-Backbone interact. energy: 0.369 local terms energy: -122.065966 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: 7.954 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: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -765.228909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.228909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.228909 (E_RNA) where: Base-Base interactions energy: -515.364 where: short stacking energy: -226.355 Base-Backbone interact. energy: -1.275 local terms energy: -248.590127 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -70.757 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -728.428174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.428174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.428174 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -215.086 Base-Backbone interact. energy: -1.413 local terms energy: -235.707732 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -64.585 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -697.614133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.614133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.614133 (E_RNA) where: Base-Base interactions energy: -472.441 where: short stacking energy: -218.545 Base-Backbone interact. energy: -0.417 local terms energy: -224.756200 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -68.123 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: 325 Temperature: 1.050000 Total energy: -670.463182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.463182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.463182 (E_RNA) where: Base-Base interactions energy: -454.348 where: short stacking energy: -195.427 Base-Backbone interact. energy: -0.195 local terms energy: -215.919895 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -55.935 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: 325 Temperature: 1.100000 Total energy: -658.185320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.185320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.185320 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -189.020 Base-Backbone interact. energy: -1.123 local terms energy: -212.986596 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -48.359 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -566.014987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014987 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.515 local terms energy: -202.382546 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -51.349 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -449.656904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.656904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.656904 (E_RNA) where: Base-Base interactions energy: -258.608 where: short stacking energy: -125.833 Base-Backbone interact. energy: -1.831 local terms energy: -189.217992 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -28.523 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: 325 Temperature: 1.250000 Total energy: -256.427176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.427176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.427176 (E_RNA) where: Base-Base interactions energy: -131.685 where: short stacking energy: -64.843 Base-Backbone interact. energy: 3.825 local terms energy: -128.567371 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -5.699 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -356.020169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.020169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.020169 (E_RNA) where: Base-Base interactions energy: -203.236 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.041 local terms energy: -152.743983 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -9.468 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -208.356485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.356485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.356485 (E_RNA) where: Base-Base interactions energy: -73.588 where: short stacking energy: -57.910 Base-Backbone interact. energy: -1.548 local terms energy: -133.219511 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -5.167 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -761.087633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.087633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.087633 (E_RNA) where: Base-Base interactions energy: -523.132 where: short stacking energy: -241.411 Base-Backbone interact. energy: -2.430 local terms energy: -235.526117 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -69.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -734.055221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.055221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.055221 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -211.630 Base-Backbone interact. energy: 0.807 local terms energy: -240.589475 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -62.173 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -680.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.326477 (E_RNA) where: Base-Base interactions energy: -469.163 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.618 local terms energy: -210.545055 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -62.176 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: 326 Temperature: 1.050000 Total energy: -661.284789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.284789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.284789 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -198.764 Base-Backbone interact. energy: -1.791 local terms energy: -212.515769 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -55.458 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -590.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778154 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.637 local terms energy: -206.708811 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -53.312 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -606.663576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663576 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -190.127 Base-Backbone interact. energy: 0.359 local terms energy: -187.260230 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -53.187 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -460.140610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.140610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.140610 (E_RNA) where: Base-Base interactions energy: -286.546 where: short stacking energy: -155.336 Base-Backbone interact. energy: 1.059 local terms energy: -174.653429 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -35.203 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -300.639787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.639787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.639787 (E_RNA) where: Base-Base interactions energy: -158.123 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.139 local terms energy: -142.378443 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -7.948 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -304.609505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.609505 (E_RNA) where: Base-Base interactions energy: -179.869 where: short stacking energy: -97.414 Base-Backbone interact. energy: 0.454 local terms energy: -125.194130 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -7.063 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -195.507903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.507903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.507903 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -50.816 Base-Backbone interact. energy: -1.738 local terms energy: -128.390154 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: 4.808 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -769.283836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.283836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.283836 (E_RNA) where: Base-Base interactions energy: -513.601 where: short stacking energy: -237.821 Base-Backbone interact. energy: 0.390 local terms energy: -256.072582 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -73.502 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -728.832327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.832327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.832327 (E_RNA) where: Base-Base interactions energy: -505.531 where: short stacking energy: -206.920 Base-Backbone interact. energy: -1.264 local terms energy: -222.037409 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -59.114 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -680.644574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.644574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.644574 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -201.932 Base-Backbone interact. energy: -2.175 local terms energy: -223.878757 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -63.772 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: 327 Temperature: 1.050000 Total energy: -663.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.426819 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -186.738 Base-Backbone interact. energy: -0.249 local terms energy: -219.661650 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -54.400 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -631.767539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.767539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.767539 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -192.651 Base-Backbone interact. energy: -2.227 local terms energy: -217.361389 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -59.998 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -618.130314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.130314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130314 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -170.075 Base-Backbone interact. energy: -2.600 local terms energy: -211.789024 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -49.658 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -428.480878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.480878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.480878 (E_RNA) where: Base-Base interactions energy: -263.060 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.483 local terms energy: -164.938499 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -26.092 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -332.957146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.957146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.957146 (E_RNA) where: Base-Base interactions energy: -186.943 where: short stacking energy: -96.745 Base-Backbone interact. energy: 0.123 local terms energy: -146.137200 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -343.490877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.490877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.490877 (E_RNA) where: Base-Base interactions energy: -198.218 where: short stacking energy: -92.283 Base-Backbone interact. energy: 3.023 local terms energy: -148.295657 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -5.336 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -204.604438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604438 (E_RNA) where: Base-Base interactions energy: -78.326 where: short stacking energy: -67.044 Base-Backbone interact. energy: 1.525 local terms energy: -127.803398 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -2.767 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -770.532528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.532528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.532528 (E_RNA) where: Base-Base interactions energy: -526.290 where: short stacking energy: -234.919 Base-Backbone interact. energy: -0.989 local terms energy: -243.253783 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -69.289 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -745.919020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.919020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.919020 (E_RNA) where: Base-Base interactions energy: -505.727 where: short stacking energy: -230.361 Base-Backbone interact. energy: -0.921 local terms energy: -239.270554 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -68.342 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -679.211321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.211321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.211321 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -192.943 Base-Backbone interact. energy: -1.075 local terms energy: -241.369580 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -57.576 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -664.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.921316 (E_RNA) where: Base-Base interactions energy: -448.775 where: short stacking energy: -203.229 Base-Backbone interact. energy: 0.853 local terms energy: -216.999615 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -54.821 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -637.689630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.689630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.689630 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -182.299 Base-Backbone interact. energy: -0.622 local terms energy: -210.111417 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -49.957 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.601724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601724 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -163.160 Base-Backbone interact. energy: -1.595 local terms energy: -175.203363 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -44.788 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -394.291362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.291362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.291362 (E_RNA) where: Base-Base interactions energy: -247.139 where: short stacking energy: -129.931 Base-Backbone interact. energy: 0.155 local terms energy: -147.307648 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -22.702 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -331.092701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092701 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -96.869 Base-Backbone interact. energy: -1.187 local terms energy: -132.035013 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -2.623 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -303.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.845031 (E_RNA) where: Base-Base interactions energy: -161.945 where: short stacking energy: -85.497 Base-Backbone interact. energy: -2.126 local terms energy: -139.774123 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -2.535 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -202.710772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.710772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.710772 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.459 local terms energy: -134.332782 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: 2.078 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -749.117572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.117572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.117572 (E_RNA) where: Base-Base interactions energy: -513.894 where: short stacking energy: -228.553 Base-Backbone interact. energy: -2.246 local terms energy: -232.977292 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -58.602 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -744.129221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.129221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.129221 (E_RNA) where: Base-Base interactions energy: -500.751 where: short stacking energy: -216.012 Base-Backbone interact. energy: -0.446 local terms energy: -242.932377 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -64.257 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -683.023931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.023931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.023931 (E_RNA) where: Base-Base interactions energy: -459.181 where: short stacking energy: -199.738 Base-Backbone interact. energy: 0.683 local terms energy: -224.526509 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -660.028039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.028039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.028039 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -181.570 Base-Backbone interact. energy: -1.119 local terms energy: -223.680142 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -56.312 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -636.654871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.654871 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -195.379 Base-Backbone interact. energy: -0.467 local terms energy: -226.926271 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -63.786 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -608.981755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981755 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.824 local terms energy: -200.925799 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -51.140 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -438.428689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.428689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428689 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -148.149 Base-Backbone interact. energy: 1.565 local terms energy: -177.441514 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -30.954 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -360.846498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.846498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.846498 (E_RNA) where: Base-Base interactions energy: -207.390 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.656 local terms energy: -152.800686 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -15.767 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -287.749948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.749948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.749948 (E_RNA) where: Base-Base interactions energy: -141.655 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.957 local terms energy: -145.138269 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -14.898 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -204.710318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.710318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710318 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -56.285 Base-Backbone interact. energy: 0.591 local terms energy: -134.723637 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: 9.419 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -754.590784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.590784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.590784 (E_RNA) where: Base-Base interactions energy: -503.960 where: short stacking energy: -215.721 Base-Backbone interact. energy: -0.575 local terms energy: -250.055792 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -69.240 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -751.263986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.263986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.263986 (E_RNA) where: Base-Base interactions energy: -511.286 where: short stacking energy: -224.108 Base-Backbone interact. energy: -0.616 local terms energy: -239.361610 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -68.161 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -702.941293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.941293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.941293 (E_RNA) where: Base-Base interactions energy: -468.493 where: short stacking energy: -197.186 Base-Backbone interact. energy: -1.346 local terms energy: -233.102256 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -659.997970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.997970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.997970 (E_RNA) where: Base-Base interactions energy: -444.591 where: short stacking energy: -192.859 Base-Backbone interact. energy: -0.707 local terms energy: -214.699535 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -49.528 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -660.195876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.195876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.195876 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -200.081 Base-Backbone interact. energy: -0.762 local terms energy: -227.259430 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -54.182 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -634.095612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.095612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.095612 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -184.090 Base-Backbone interact. energy: -1.837 local terms energy: -212.138010 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -433.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.075237 (E_RNA) where: Base-Base interactions energy: -277.110 where: short stacking energy: -132.481 Base-Backbone interact. energy: 1.620 local terms energy: -157.585294 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -27.387 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -327.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.034019 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -84.321 Base-Backbone interact. energy: -0.335 local terms energy: -151.029277 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -1.641 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -224.570063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.570063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.570063 (E_RNA) where: Base-Base interactions energy: -85.062 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.661 local terms energy: -138.847213 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -296.913650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.913650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.913650 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -90.528 Base-Backbone interact. energy: -2.270 local terms energy: -135.204144 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -11.880 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -771.726162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.726162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.726162 (E_RNA) where: Base-Base interactions energy: -524.219 where: short stacking energy: -219.211 Base-Backbone interact. energy: -0.772 local terms energy: -246.734668 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -73.372 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: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -745.676144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.676144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.676144 (E_RNA) where: Base-Base interactions energy: -500.288 where: short stacking energy: -208.509 Base-Backbone interact. energy: -2.460 local terms energy: -242.928175 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -67.444 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -694.302039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.302039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.302039 (E_RNA) where: Base-Base interactions energy: -473.189 where: short stacking energy: -203.514 Base-Backbone interact. energy: -0.283 local terms energy: -220.829966 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -61.709 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -690.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.184475 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -212.935 Base-Backbone interact. energy: -0.202 local terms energy: -224.513258 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -621.416810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.416810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.416810 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -187.149 Base-Backbone interact. energy: -0.355 local terms energy: -203.128999 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -53.174 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -622.356816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.356816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.356816 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -186.141 Base-Backbone interact. energy: -0.409 local terms energy: -214.133537 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -60.863 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -436.639371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.639371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.639371 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -137.728 Base-Backbone interact. energy: -1.293 local terms energy: -167.669907 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -26.344 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -319.609397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.609397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.609397 (E_RNA) where: Base-Base interactions energy: -174.182 where: short stacking energy: -82.025 Base-Backbone interact. energy: 3.927 local terms energy: -149.354652 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -15.171 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -234.731690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.731690 (E_RNA) where: Base-Base interactions energy: -78.039 where: short stacking energy: -69.494 Base-Backbone interact. energy: -1.401 local terms energy: -155.290788 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -276.437766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.437766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.437766 (E_RNA) where: Base-Base interactions energy: -142.026 where: short stacking energy: -70.141 Base-Backbone interact. energy: 0.125 local terms energy: -134.536349 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: 5.461 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -757.576480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.576480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.576480 (E_RNA) where: Base-Base interactions energy: -519.878 where: short stacking energy: -223.032 Base-Backbone interact. energy: -0.466 local terms energy: -237.232381 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -67.578 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: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -727.195730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.195730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.195730 (E_RNA) where: Base-Base interactions energy: -495.453 where: short stacking energy: -218.185 Base-Backbone interact. energy: -1.560 local terms energy: -230.182309 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -68.738 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -687.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.731626 (E_RNA) where: Base-Base interactions energy: -471.819 where: short stacking energy: -202.520 Base-Backbone interact. energy: -1.366 local terms energy: -214.545827 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -65.837 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: 332 Temperature: 1.050000 Total energy: -692.295544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.295544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.295544 (E_RNA) where: Base-Base interactions energy: -469.366 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.781 local terms energy: -222.148468 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -60.661 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: 332 Temperature: 1.100000 Total energy: -614.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952775 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -185.293 Base-Backbone interact. energy: -0.453 local terms energy: -188.545580 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.006 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -600.358417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358417 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.751 local terms energy: -197.758012 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -47.571 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -420.400772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.400772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.400772 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.799 local terms energy: -164.132789 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -18.936 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -335.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.804650 (E_RNA) where: Base-Base interactions energy: -186.718 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.717 local terms energy: -148.369757 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -15.519 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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -249.732778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.732778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.732778 (E_RNA) where: Base-Base interactions energy: -116.474 where: short stacking energy: -92.196 Base-Backbone interact. energy: -1.370 local terms energy: -131.888639 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -13.306 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -221.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.792166 (E_RNA) where: Base-Base interactions energy: -90.229 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.425 local terms energy: -131.138004 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -0.292 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -748.302532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.302532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.302532 (E_RNA) where: Base-Base interactions energy: -500.797 where: short stacking energy: -216.820 Base-Backbone interact. energy: -1.779 local terms energy: -245.726559 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -63.571 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -750.511941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.511941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.511941 (E_RNA) where: Base-Base interactions energy: -507.013 where: short stacking energy: -227.114 Base-Backbone interact. energy: -1.101 local terms energy: -242.398077 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -67.935 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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -700.521165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.521165 (E_RNA) where: Base-Base interactions energy: -469.810 where: short stacking energy: -208.252 Base-Backbone interact. energy: -1.098 local terms energy: -229.613431 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -62.366 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: 333 Temperature: 1.050000 Total energy: -694.762446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.762446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.762446 (E_RNA) where: Base-Base interactions energy: -472.163 where: short stacking energy: -188.954 Base-Backbone interact. energy: 0.054 local terms energy: -222.653306 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -59.325 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: 333 Temperature: 1.100000 Total energy: -623.010160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.010160 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -193.530 Base-Backbone interact. energy: 0.096 local terms energy: -194.546751 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -51.650 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.743334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.743334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743334 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -150.227 Base-Backbone interact. energy: 1.005 local terms energy: -203.973091 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -38.437 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -434.569760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.569760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.569760 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -125.236 Base-Backbone interact. energy: -2.225 local terms energy: -172.039381 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -13.707 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -360.059984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.059984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.059984 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.789 local terms energy: -128.656262 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -227.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001452 (E_RNA) where: Base-Base interactions energy: -80.164 where: short stacking energy: -58.306 Base-Backbone interact. energy: 0.080 local terms energy: -146.917384 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: 6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -213.714146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.714146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714146 (E_RNA) where: Base-Base interactions energy: -82.885 where: short stacking energy: -59.278 Base-Backbone interact. energy: -0.322 local terms energy: -130.508089 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: 6.552 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -759.623306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.623306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.623306 (E_RNA) where: Base-Base interactions energy: -514.555 where: short stacking energy: -241.355 Base-Backbone interact. energy: -0.706 local terms energy: -244.362314 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -77.309 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -746.803220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.803220 (E_RNA) where: Base-Base interactions energy: -510.466 where: short stacking energy: -227.916 Base-Backbone interact. energy: -1.382 local terms energy: -234.955242 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -67.941 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -710.945665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.945665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.945665 (E_RNA) where: Base-Base interactions energy: -485.187 where: short stacking energy: -214.893 Base-Backbone interact. energy: -1.482 local terms energy: -224.276099 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -64.812 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: 334 Temperature: 1.050000 Total energy: -698.312969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.312969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.312969 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -215.184 Base-Backbone interact. energy: 0.526 local terms energy: -227.039601 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -59.065 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -619.693592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.693592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.693592 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.905 local terms energy: -218.287453 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -54.029 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -637.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.124196 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -190.907 Base-Backbone interact. energy: 0.082 local terms energy: -203.248127 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -56.579 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -450.516545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.516545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.516545 (E_RNA) where: Base-Base interactions energy: -291.050 where: short stacking energy: -121.482 Base-Backbone interact. energy: -1.075 local terms energy: -158.390946 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -17.169 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -322.999993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999993 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -91.321 Base-Backbone interact. energy: -1.206 local terms energy: -141.552480 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -212.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.794992 (E_RNA) where: Base-Base interactions energy: -91.110 where: short stacking energy: -62.241 Base-Backbone interact. energy: -1.234 local terms energy: -120.450178 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 12.606 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -202.604981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.604981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.604981 (E_RNA) where: Base-Base interactions energy: -95.695 where: short stacking energy: -78.778 Base-Backbone interact. energy: -2.318 local terms energy: -104.591827 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: 7.334 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -768.462255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.462255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.462255 (E_RNA) where: Base-Base interactions energy: -507.263 where: short stacking energy: -219.477 Base-Backbone interact. energy: -0.118 local terms energy: -261.081330 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -72.612 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -733.432090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.432090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.432090 (E_RNA) where: Base-Base interactions energy: -505.413 where: short stacking energy: -225.975 Base-Backbone interact. energy: 0.026 local terms energy: -228.045535 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -64.158 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -728.578106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.578106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.578106 (E_RNA) where: Base-Base interactions energy: -494.916 where: short stacking energy: -216.198 Base-Backbone interact. energy: -0.169 local terms energy: -233.493470 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -60.778 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: 335 Temperature: 1.050000 Total energy: -702.050977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.050977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.050977 (E_RNA) where: Base-Base interactions energy: -483.923 where: short stacking energy: -206.926 Base-Backbone interact. energy: -1.622 local terms energy: -216.505868 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -59.945 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -618.082669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.082669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.082669 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -179.343 Base-Backbone interact. energy: -0.603 local terms energy: -207.257118 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -52.841 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -637.111155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.111155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.111155 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -200.484 Base-Backbone interact. energy: -0.845 local terms energy: -207.079760 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -53.007 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -495.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.326096 (E_RNA) where: Base-Base interactions energy: -319.402 where: short stacking energy: -135.801 Base-Backbone interact. energy: -1.197 local terms energy: -174.727903 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -32.668 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -333.685932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.685932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.685932 (E_RNA) where: Base-Base interactions energy: -179.638 where: short stacking energy: -99.869 Base-Backbone interact. energy: -1.390 local terms energy: -152.657516 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -6.815 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -225.569918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.569918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.569918 (E_RNA) where: Base-Base interactions energy: -99.074 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.343 local terms energy: -126.152398 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -9.963 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -201.097646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.097646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.097646 (E_RNA) where: Base-Base interactions energy: -79.954 where: short stacking energy: -50.849 Base-Backbone interact. energy: 2.843 local terms energy: -123.986828 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: 6.074 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -765.121514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.121514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.121514 (E_RNA) where: Base-Base interactions energy: -526.423 where: short stacking energy: -229.335 Base-Backbone interact. energy: -0.872 local terms energy: -237.826488 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -67.215 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -755.896657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.896657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.896657 (E_RNA) where: Base-Base interactions energy: -523.135 where: short stacking energy: -234.875 Base-Backbone interact. energy: -0.943 local terms energy: -231.818519 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -73.090 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -711.972397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.972397 (E_RNA) where: Base-Base interactions energy: -485.861 where: short stacking energy: -219.356 Base-Backbone interact. energy: -0.287 local terms energy: -225.824455 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -62.044 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -704.362220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.362220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.362220 (E_RNA) where: Base-Base interactions energy: -469.825 where: short stacking energy: -211.596 Base-Backbone interact. energy: -1.482 local terms energy: -233.055504 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -67.082 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -621.790606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.790606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.790606 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -175.619 Base-Backbone interact. energy: -2.462 local terms energy: -204.684737 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -50.172 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -609.237911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237911 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -183.630 Base-Backbone interact. energy: -0.941 local terms energy: -193.945318 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -484.585620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.585620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.585620 (E_RNA) where: Base-Base interactions energy: -304.496 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.254 local terms energy: -179.835678 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -36.400 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -347.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.531129 (E_RNA) where: Base-Base interactions energy: -205.505 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.394 local terms energy: -141.632739 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -8.629 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -229.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.121876 (E_RNA) where: Base-Base interactions energy: -102.718 where: short stacking energy: -82.917 Base-Backbone interact. energy: 0.310 local terms energy: -126.713031 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -2.578 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -217.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.997452 (E_RNA) where: Base-Base interactions energy: -77.452 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.670 local terms energy: -139.875501 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -13.546 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -758.800015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.800015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.800015 (E_RNA) where: Base-Base interactions energy: -508.846 where: short stacking energy: -227.051 Base-Backbone interact. energy: 0.245 local terms energy: -250.198831 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -69.913 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -741.339465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.339465 (E_RNA) where: Base-Base interactions energy: -510.164 where: short stacking energy: -231.802 Base-Backbone interact. energy: -0.472 local terms energy: -230.704287 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -71.795 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -700.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.389964 (E_RNA) where: Base-Base interactions energy: -469.586 where: short stacking energy: -189.389 Base-Backbone interact. energy: -1.557 local terms energy: -229.247552 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -57.882 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -698.835445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.835445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.835445 (E_RNA) where: Base-Base interactions energy: -483.560 where: short stacking energy: -202.386 Base-Backbone interact. energy: -1.693 local terms energy: -213.582283 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -56.992 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -604.704606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704606 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -196.341 Base-Backbone interact. energy: -2.334 local terms energy: -195.304551 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -48.045 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -628.506769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.506769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.506769 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -182.670 Base-Backbone interact. energy: -1.924 local terms energy: -202.461040 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -527.107041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.107041 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -155.573 Base-Backbone interact. energy: -1.147 local terms energy: -195.036786 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -44.350 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -351.921987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.921987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.921987 (E_RNA) where: Base-Base interactions energy: -206.489 where: short stacking energy: -98.451 Base-Backbone interact. energy: 1.381 local terms energy: -146.814734 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -8.977 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -287.591621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.591621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.591621 (E_RNA) where: Base-Base interactions energy: -146.592 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.493 local terms energy: -140.506971 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -10.764 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -235.455690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455690 (E_RNA) where: Base-Base interactions energy: -79.110 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.602 local terms energy: -155.742821 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -5.234 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -755.196347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.196347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.196347 (E_RNA) where: Base-Base interactions energy: -512.261 where: short stacking energy: -217.696 Base-Backbone interact. energy: -0.502 local terms energy: -242.432665 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -67.748 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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -744.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.774905 (E_RNA) where: Base-Base interactions energy: -495.989 where: short stacking energy: -213.897 Base-Backbone interact. energy: -0.020 local terms energy: -248.765559 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -68.090 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -723.184670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.184670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.184670 (E_RNA) where: Base-Base interactions energy: -491.462 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.915 local terms energy: -230.807268 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -56.743 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -683.279770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.279770 (E_RNA) where: Base-Base interactions energy: -466.534 where: short stacking energy: -200.086 Base-Backbone interact. energy: -3.255 local terms energy: -213.490040 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -51.414 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: 338 Temperature: 1.100000 Total energy: -633.722008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.722008 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -175.003 Base-Backbone interact. energy: -2.838 local terms energy: -216.299725 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -47.309 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.072605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.072605 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -183.964 Base-Backbone interact. energy: -1.042 local terms energy: -191.152736 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -50.864 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -422.663923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.663923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.663923 (E_RNA) where: Base-Base interactions energy: -255.618 where: short stacking energy: -120.740 Base-Backbone interact. energy: -1.154 local terms energy: -165.891716 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -341.623943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.623943 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.778 local terms energy: -134.665981 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -9.390 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -231.593313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.593313 (E_RNA) where: Base-Base interactions energy: -102.108 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.636 local terms energy: -128.848837 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: 12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -190.887014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.887014 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -52.669 Base-Backbone interact. energy: -1.338 local terms energy: -119.986638 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 7.274 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -748.251674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.251674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.251674 (E_RNA) where: Base-Base interactions energy: -507.274 where: short stacking energy: -220.424 Base-Backbone interact. energy: 0.663 local terms energy: -241.640696 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -67.684 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -750.111423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.111423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.111423 (E_RNA) where: Base-Base interactions energy: -523.080 where: short stacking energy: -234.926 Base-Backbone interact. energy: -0.681 local terms energy: -226.350523 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -69.956 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -700.316473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.316473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.316473 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -198.978 Base-Backbone interact. energy: -0.901 local terms energy: -209.847023 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -61.141 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -701.212928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.212928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.212928 (E_RNA) where: Base-Base interactions energy: -455.767 where: short stacking energy: -192.944 Base-Backbone interact. energy: -3.297 local terms energy: -242.148709 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -58.990 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: 339 Temperature: 1.100000 Total energy: -646.629801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.629801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.629801 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -189.935 Base-Backbone interact. energy: -1.688 local terms energy: -223.287811 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -52.131 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -570.532358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532358 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.392 local terms energy: -204.895480 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -43.260 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -504.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251800 (E_RNA) where: Base-Base interactions energy: -330.746 where: short stacking energy: -145.358 Base-Backbone interact. energy: 2.813 local terms energy: -176.318153 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -25.750 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -356.678256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.678256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.678256 (E_RNA) where: Base-Base interactions energy: -204.375 where: short stacking energy: -117.877 Base-Backbone interact. energy: -1.634 local terms energy: -150.669027 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -12.918 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -224.728282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.728282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.728282 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -70.079 Base-Backbone interact. energy: -0.610 local terms energy: -141.821936 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -186.549831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.549831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.549831 (E_RNA) where: Base-Base interactions energy: -59.943 where: short stacking energy: -57.960 Base-Backbone interact. energy: 0.834 local terms energy: -127.440960 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: 0.480 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: 340 Temperature: 0.900000 Total energy: -777.362998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.362998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.362998 (E_RNA) where: Base-Base interactions energy: -540.018 where: short stacking energy: -239.835 Base-Backbone interact. energy: -1.680 local terms energy: -235.665073 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -73.766 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -735.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.914940 (E_RNA) where: Base-Base interactions energy: -499.201 where: short stacking energy: -210.839 Base-Backbone interact. energy: -1.187 local terms energy: -235.526449 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -62.775 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -730.210003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.210003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.210003 (E_RNA) where: Base-Base interactions energy: -505.994 where: short stacking energy: -225.937 Base-Backbone interact. energy: -1.803 local terms energy: -222.412906 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -67.283 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: 340 Temperature: 1.050000 Total energy: -694.317594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.317594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.317594 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -202.823 Base-Backbone interact. energy: -1.062 local terms energy: -221.249480 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -51.873 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: 340 Temperature: 1.100000 Total energy: -676.632458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.632458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.632458 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -211.881 Base-Backbone interact. energy: -0.727 local terms energy: -220.040183 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -57.705 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -555.423609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423609 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.875 local terms energy: -189.673618 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.023 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -486.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.814047 (E_RNA) where: Base-Base interactions energy: -303.646 where: short stacking energy: -151.899 Base-Backbone interact. energy: 1.635 local terms energy: -184.802959 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -37.384 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -357.848805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.848805 (E_RNA) where: Base-Base interactions energy: -196.836 where: short stacking energy: -105.790 Base-Backbone interact. energy: 1.158 local terms energy: -162.170242 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -15.299 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -216.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147042 (E_RNA) where: Base-Base interactions energy: -72.056 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.391 local terms energy: -143.699724 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -8.254 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -212.793978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.793978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.793978 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.574 local terms energy: -136.333519 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 1.844 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: 341 Temperature: 0.900000 Total energy: -742.595749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.595749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.595749 (E_RNA) where: Base-Base interactions energy: -503.888 where: short stacking energy: -225.629 Base-Backbone interact. energy: 0.612 local terms energy: -239.319407 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -66.895 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -739.890297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.890297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.890297 (E_RNA) where: Base-Base interactions energy: -497.024 where: short stacking energy: -233.298 Base-Backbone interact. energy: -3.094 local terms energy: -239.773042 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -67.936 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -705.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.386112 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -213.804 Base-Backbone interact. energy: -0.138 local terms energy: -208.522471 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -60.433 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: 341 Temperature: 1.050000 Total energy: -686.314862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.314862 (E_RNA) where: Base-Base interactions energy: -478.505 where: short stacking energy: -206.912 Base-Backbone interact. energy: -2.371 local terms energy: -205.438292 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -59.826 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: 341 Temperature: 1.100000 Total energy: -679.025227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.025227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.025227 (E_RNA) where: Base-Base interactions energy: -455.674 where: short stacking energy: -199.745 Base-Backbone interact. energy: -1.041 local terms energy: -222.310653 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -54.923 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -526.330549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.330549 (E_RNA) where: Base-Base interactions energy: -329.845 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.957 local terms energy: -195.528757 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -33.683 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -468.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477720 (E_RNA) where: Base-Base interactions energy: -302.161 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.350 local terms energy: -165.966738 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -32.274 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -355.620713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.620713 (E_RNA) where: Base-Base interactions energy: -195.038 where: short stacking energy: -103.688 Base-Backbone interact. energy: -1.437 local terms energy: -159.146176 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -20.388 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -222.728080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.728080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.728080 (E_RNA) where: Base-Base interactions energy: -104.785 where: short stacking energy: -65.115 Base-Backbone interact. energy: -1.892 local terms energy: -116.051700 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -4.670 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -241.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.984949 (E_RNA) where: Base-Base interactions energy: -118.631 where: short stacking energy: -64.215 Base-Backbone interact. energy: 0.075 local terms energy: -123.429090 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -0.754 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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -742.231401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.231401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.231401 (E_RNA) where: Base-Base interactions energy: -488.533 where: short stacking energy: -221.775 Base-Backbone interact. energy: -2.955 local terms energy: -250.743801 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -66.259 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -738.765315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.765315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.765315 (E_RNA) where: Base-Base interactions energy: -511.601 where: short stacking energy: -236.741 Base-Backbone interact. energy: -0.120 local terms energy: -227.043998 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -72.134 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -735.155649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.155649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.155649 (E_RNA) where: Base-Base interactions energy: -502.652 where: short stacking energy: -202.154 Base-Backbone interact. energy: -1.279 local terms energy: -231.225183 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -54.426 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -691.892867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.892867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892867 (E_RNA) where: Base-Base interactions energy: -488.032 where: short stacking energy: -211.992 Base-Backbone interact. energy: -0.691 local terms energy: -203.169600 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -60.034 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: 342 Temperature: 1.100000 Total energy: -664.459282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.459282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.459282 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -198.392 Base-Backbone interact. energy: -1.952 local terms energy: -226.922353 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -58.764 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -543.424856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424856 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.703 local terms energy: -200.102899 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -32.798 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -484.023410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.023410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.023410 (E_RNA) where: Base-Base interactions energy: -297.862 where: short stacking energy: -134.272 Base-Backbone interact. energy: -1.362 local terms energy: -184.799778 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -35.846 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: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -385.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.866159 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.008 local terms energy: -157.013283 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -23.584 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -264.985922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.985922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.985922 (E_RNA) where: Base-Base interactions energy: -109.710 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.498 local terms energy: -154.777702 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -191.199893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.199893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.199893 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -52.455 Base-Backbone interact. energy: 0.617 local terms energy: -120.379432 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: 1.601 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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -756.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.285990 (E_RNA) where: Base-Base interactions energy: -520.949 where: short stacking energy: -227.130 Base-Backbone interact. energy: -1.650 local terms energy: -233.687354 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -62.443 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: 343 Temperature: 0.950000 Total energy: -728.246299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.246299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.246299 (E_RNA) where: Base-Base interactions energy: -500.676 where: short stacking energy: -208.706 Base-Backbone interact. energy: -0.893 local terms energy: -226.677575 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -60.821 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -737.968549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.968549 (E_RNA) where: Base-Base interactions energy: -507.336 where: short stacking energy: -233.611 Base-Backbone interact. energy: -0.467 local terms energy: -230.164918 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -68.794 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -685.522234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.522234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.522234 (E_RNA) where: Base-Base interactions energy: -478.176 where: short stacking energy: -204.339 Base-Backbone interact. energy: -0.973 local terms energy: -206.373209 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -60.284 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: 343 Temperature: 1.100000 Total energy: -651.431581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.431581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.431581 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -191.568 Base-Backbone interact. energy: 1.405 local terms energy: -220.907239 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -51.811 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -545.794809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.794809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794809 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -163.013 Base-Backbone interact. energy: -2.129 local terms energy: -172.288253 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -35.507 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -484.675574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.675574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.675574 (E_RNA) where: Base-Base interactions energy: -298.359 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.518 local terms energy: -185.798678 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -35.332 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -355.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.482634 (E_RNA) where: Base-Base interactions energy: -207.551 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.559 local terms energy: -147.372344 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -15.332 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -254.088346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.088346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.088346 (E_RNA) where: Base-Base interactions energy: -114.693 where: short stacking energy: -73.307 Base-Backbone interact. energy: 0.204 local terms energy: -139.598693 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: 3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -193.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.509207 (E_RNA) where: Base-Base interactions energy: -47.949 where: short stacking energy: -41.750 Base-Backbone interact. energy: 0.932 local terms energy: -146.492509 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: 4.026 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -764.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.101036 (E_RNA) where: Base-Base interactions energy: -518.390 where: short stacking energy: -217.842 Base-Backbone interact. energy: -1.994 local terms energy: -243.716792 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -62.498 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: 344 Temperature: 0.950000 Total energy: -719.835055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.835055 (E_RNA) where: Base-Base interactions energy: -495.783 where: short stacking energy: -213.585 Base-Backbone interact. energy: -0.416 local terms energy: -223.636637 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -60.843 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -706.671699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.671699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.671699 (E_RNA) where: Base-Base interactions energy: -491.697 where: short stacking energy: -212.370 Base-Backbone interact. energy: 0.499 local terms energy: -215.473575 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -61.826 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -707.369482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.369482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.369482 (E_RNA) where: Base-Base interactions energy: -464.008 where: short stacking energy: -204.915 Base-Backbone interact. energy: -0.528 local terms energy: -242.833373 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -61.264 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: 344 Temperature: 1.100000 Total energy: -667.238474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.238474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.238474 (E_RNA) where: Base-Base interactions energy: -452.741 where: short stacking energy: -183.388 Base-Backbone interact. energy: -1.794 local terms energy: -212.703540 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.574 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -554.999403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999403 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.855 local terms energy: -188.441696 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -43.987 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -500.624779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.624779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.624779 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -150.907 Base-Backbone interact. energy: 0.180 local terms energy: -172.528392 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.213 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -409.941003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.941003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.941003 (E_RNA) where: Base-Base interactions energy: -254.507 where: short stacking energy: -110.085 Base-Backbone interact. energy: -1.106 local terms energy: -154.328305 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -16.394 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -239.288534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.288534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.288534 (E_RNA) where: Base-Base interactions energy: -107.348 where: short stacking energy: -70.942 Base-Backbone interact. energy: -1.234 local terms energy: -130.706836 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -195.553319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.553319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.553319 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.637 local terms energy: -129.435414 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: 3.850 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -767.988313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.988313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.988313 (E_RNA) where: Base-Base interactions energy: -520.139 where: short stacking energy: -216.784 Base-Backbone interact. energy: -2.163 local terms energy: -245.686351 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -61.151 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -733.355810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.355810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.355810 (E_RNA) where: Base-Base interactions energy: -490.161 where: short stacking energy: -212.711 Base-Backbone interact. energy: -0.780 local terms energy: -242.415183 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -66.518 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -699.225095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.225095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.225095 (E_RNA) where: Base-Base interactions energy: -488.184 where: short stacking energy: -210.322 Base-Backbone interact. energy: -2.303 local terms energy: -208.738413 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -58.162 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -705.092680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.092680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.092680 (E_RNA) where: Base-Base interactions energy: -481.197 where: short stacking energy: -196.361 Base-Backbone interact. energy: -1.317 local terms energy: -222.577730 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -61.946 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: 345 Temperature: 1.100000 Total energy: -660.654408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.654408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.654408 (E_RNA) where: Base-Base interactions energy: -455.017 where: short stacking energy: -198.498 Base-Backbone interact. energy: -1.373 local terms energy: -204.264138 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -60.855 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.448900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.448900 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -175.275 Base-Backbone interact. energy: 1.266 local terms energy: -187.554633 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -44.917 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -509.835504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.835504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835504 (E_RNA) where: Base-Base interactions energy: -326.181 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.295 local terms energy: -183.359504 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -34.511 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -390.791744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791744 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -97.310 Base-Backbone interact. energy: -1.329 local terms energy: -154.881706 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -9.757 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -227.684324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.684324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.684324 (E_RNA) where: Base-Base interactions energy: -96.229 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.766 local terms energy: -130.689314 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: 15.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -207.798081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.798081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.798081 (E_RNA) where: Base-Base interactions energy: -65.016 where: short stacking energy: -59.574 Base-Backbone interact. energy: 0.533 local terms energy: -143.315079 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: 9.467 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -756.957653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.957653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.957653 (E_RNA) where: Base-Base interactions energy: -521.234 where: short stacking energy: -225.032 Base-Backbone interact. energy: -0.712 local terms energy: -235.011583 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -64.554 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -729.684621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.684621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.684621 (E_RNA) where: Base-Base interactions energy: -485.443 where: short stacking energy: -211.739 Base-Backbone interact. energy: -0.662 local terms energy: -243.580125 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -70.259 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -740.173306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.173306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.173306 (E_RNA) where: Base-Base interactions energy: -504.455 where: short stacking energy: -225.065 Base-Backbone interact. energy: -0.219 local terms energy: -235.499456 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -70.348 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: 346 Temperature: 1.050000 Total energy: -695.116674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.116674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.116674 (E_RNA) where: Base-Base interactions energy: -471.453 where: short stacking energy: -206.431 Base-Backbone interact. energy: -1.319 local terms energy: -222.345253 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -62.235 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: 346 Temperature: 1.100000 Total energy: -655.707171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.707171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.707171 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -190.234 Base-Backbone interact. energy: -0.427 local terms energy: -217.355734 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -53.674 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -564.579799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579799 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.520 local terms energy: -183.387258 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -40.690 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -463.647037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.647037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.647037 (E_RNA) where: Base-Base interactions energy: -283.540 where: short stacking energy: -126.758 Base-Backbone interact. energy: -1.689 local terms energy: -178.417636 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -35.412 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -365.419062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.419062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419062 (E_RNA) where: Base-Base interactions energy: -218.915 where: short stacking energy: -120.961 Base-Backbone interact. energy: 0.547 local terms energy: -147.050535 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -23.787 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -211.279159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.279159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.279159 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -71.981 Base-Backbone interact. energy: 0.428 local terms energy: -132.545772 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -1.965 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -226.637437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.637437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.637437 (E_RNA) where: Base-Base interactions energy: -127.888 where: short stacking energy: -60.511 Base-Backbone interact. energy: 1.408 local terms energy: -100.158030 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -2.465 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -754.582025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.582025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.582025 (E_RNA) where: Base-Base interactions energy: -518.154 where: short stacking energy: -222.077 Base-Backbone interact. energy: -0.251 local terms energy: -236.176484 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -62.803 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -727.078029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.078029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.078029 (E_RNA) where: Base-Base interactions energy: -495.287 where: short stacking energy: -219.957 Base-Backbone interact. energy: -0.185 local terms energy: -231.606211 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -68.223 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -725.608236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.608236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.608236 (E_RNA) where: Base-Base interactions energy: -483.333 where: short stacking energy: -218.658 Base-Backbone interact. energy: -0.687 local terms energy: -241.588173 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -67.300 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: 347 Temperature: 1.050000 Total energy: -669.587645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.587645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.587645 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -203.486 Base-Backbone interact. energy: -1.385 local terms energy: -223.872952 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -60.039 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -659.576072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.576072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.576072 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -187.732 Base-Backbone interact. energy: -0.598 local terms energy: -222.633359 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -48.697 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -555.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494067 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.085 local terms energy: -177.031950 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.511 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -446.136146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.136146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.136146 (E_RNA) where: Base-Base interactions energy: -282.690 where: short stacking energy: -120.165 Base-Backbone interact. energy: -2.756 local terms energy: -160.690359 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -30.445 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -329.582925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.582925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.582925 (E_RNA) where: Base-Base interactions energy: -177.857 where: short stacking energy: -102.679 Base-Backbone interact. energy: -1.145 local terms energy: -150.581821 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -19.476 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -214.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.616340 (E_RNA) where: Base-Base interactions energy: -67.256 where: short stacking energy: -62.193 Base-Backbone interact. energy: -1.093 local terms energy: -146.267331 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -6.987 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: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -195.851193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.851193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.851193 (E_RNA) where: Base-Base interactions energy: -76.233 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.668 local terms energy: -118.950110 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -1.090 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -759.248990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.248990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.248990 (E_RNA) where: Base-Base interactions energy: -520.559 where: short stacking energy: -237.154 Base-Backbone interact. energy: -2.850 local terms energy: -235.839778 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -66.163 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -735.054139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.054139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054139 (E_RNA) where: Base-Base interactions energy: -502.678 where: short stacking energy: -233.606 Base-Backbone interact. energy: -1.147 local terms energy: -231.229195 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -65.076 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: 348 Temperature: 1.000000 Total energy: -701.801456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.801456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.801456 (E_RNA) where: Base-Base interactions energy: -470.542 where: short stacking energy: -218.470 Base-Backbone interact. energy: -1.833 local terms energy: -229.427053 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -59.742 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -717.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.445276 (E_RNA) where: Base-Base interactions energy: -495.182 where: short stacking energy: -233.746 Base-Backbone interact. energy: -0.936 local terms energy: -221.327268 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -70.924 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -668.231687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.231687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.231687 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -200.142 Base-Backbone interact. energy: -1.228 local terms energy: -213.401489 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -57.498 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -541.186000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186000 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -157.662 Base-Backbone interact. energy: 2.959 local terms energy: -193.696252 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -33.245 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -483.034146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.034146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034146 (E_RNA) where: Base-Base interactions energy: -304.466 where: short stacking energy: -149.101 Base-Backbone interact. energy: 1.394 local terms energy: -179.962699 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -30.304 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -321.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319574 (E_RNA) where: Base-Base interactions energy: -166.829 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.831 local terms energy: -153.659894 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -23.518 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -227.803703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803703 (E_RNA) where: Base-Base interactions energy: -99.899 where: short stacking energy: -68.122 Base-Backbone interact. energy: -0.065 local terms energy: -127.839929 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -2.367 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -250.787021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.787021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.787021 (E_RNA) where: Base-Base interactions energy: -130.755 where: short stacking energy: -71.223 Base-Backbone interact. energy: 3.455 local terms energy: -123.487287 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -8.222 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: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -779.277917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.277917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.277917 (E_RNA) where: Base-Base interactions energy: -541.795 where: short stacking energy: -225.867 Base-Backbone interact. energy: -1.020 local terms energy: -236.462148 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -66.021 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -731.068090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.068090 (E_RNA) where: Base-Base interactions energy: -506.871 where: short stacking energy: -212.431 Base-Backbone interact. energy: -0.202 local terms energy: -223.994680 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -61.668 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: 349 Temperature: 1.000000 Total energy: -706.096061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.096061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.096061 (E_RNA) where: Base-Base interactions energy: -486.080 where: short stacking energy: -207.507 Base-Backbone interact. energy: -0.002 local terms energy: -220.014289 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -63.910 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: 349 Temperature: 1.050000 Total energy: -687.304406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.304406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.304406 (E_RNA) where: Base-Base interactions energy: -453.736 where: short stacking energy: -194.843 Base-Backbone interact. energy: 0.043 local terms energy: -233.610840 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -66.309 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -697.733086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.733086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.733086 (E_RNA) where: Base-Base interactions energy: -472.870 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.805 local terms energy: -224.058192 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -67.522 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: 349 Temperature: 1.150000 Total energy: -482.596829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.596829 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.925 local terms energy: -196.949335 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -541.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543093 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.187 local terms energy: -191.259174 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -42.484 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: 349 Temperature: 1.250000 Total energy: -224.978429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.978429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.978429 (E_RNA) where: Base-Base interactions energy: -105.698 where: short stacking energy: -93.814 Base-Backbone interact. energy: 1.839 local terms energy: -121.119048 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -2.880 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -276.747026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.747026 (E_RNA) where: Base-Base interactions energy: -163.920 where: short stacking energy: -71.300 Base-Backbone interact. energy: 0.838 local terms energy: -113.664851 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: 9.453 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -244.030259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.030259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.030259 (E_RNA) where: Base-Base interactions energy: -106.002 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.265 local terms energy: -137.763465 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: 0.550 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -761.833222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.833222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.833222 (E_RNA) where: Base-Base interactions energy: -510.851 where: short stacking energy: -232.406 Base-Backbone interact. energy: -0.279 local terms energy: -250.703236 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -69.386 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -742.902990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.902990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.902990 (E_RNA) where: Base-Base interactions energy: -513.533 where: short stacking energy: -227.089 Base-Backbone interact. energy: -0.131 local terms energy: -229.238826 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -66.326 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: 350 Temperature: 1.000000 Total energy: -709.995350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.995350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.995350 (E_RNA) where: Base-Base interactions energy: -468.807 where: short stacking energy: -201.486 Base-Backbone interact. energy: -1.343 local terms energy: -239.845423 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -66.206 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: 350 Temperature: 1.050000 Total energy: -697.502066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.502066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.502066 (E_RNA) where: Base-Base interactions energy: -471.838 where: short stacking energy: -192.841 Base-Backbone interact. energy: 2.944 local terms energy: -228.608257 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -58.473 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -685.280716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.280716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.280716 (E_RNA) where: Base-Base interactions energy: -459.260 where: short stacking energy: -200.163 Base-Backbone interact. energy: -0.310 local terms energy: -225.710560 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -63.745 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: 350 Temperature: 1.150000 Total energy: -486.217599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.217599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217599 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -155.915 Base-Backbone interact. energy: 0.426 local terms energy: -179.916656 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -525.040574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.040574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040574 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.843 local terms energy: -187.629767 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -39.755 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: 350 Temperature: 1.250000 Total energy: -256.098971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.098971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.098971 (E_RNA) where: Base-Base interactions energy: -113.972 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.513 local terms energy: -141.614047 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -6.388 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -313.070161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070161 (E_RNA) where: Base-Base interactions energy: -168.634 where: short stacking energy: -91.089 Base-Backbone interact. energy: 3.361 local terms energy: -147.796735 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -3.853 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -183.037236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.037236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.037236 (E_RNA) where: Base-Base interactions energy: -66.702 where: short stacking energy: -63.950 Base-Backbone interact. energy: -0.438 local terms energy: -115.896592 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: 0.988 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -768.228520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.228520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.228520 (E_RNA) where: Base-Base interactions energy: -531.798 where: short stacking energy: -238.469 Base-Backbone interact. energy: -3.015 local terms energy: -233.415124 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -70.315 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -714.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.297673 (E_RNA) where: Base-Base interactions energy: -468.817 where: short stacking energy: -212.672 Base-Backbone interact. energy: -1.120 local terms energy: -244.360743 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -67.324 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -699.176881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.176881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.176881 (E_RNA) where: Base-Base interactions energy: -465.107 where: short stacking energy: -203.300 Base-Backbone interact. energy: -0.160 local terms energy: -233.910107 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -66.264 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -681.668016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.668016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.668016 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -212.915 Base-Backbone interact. energy: -0.909 local terms energy: -222.178838 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -62.914 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -673.814453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.814453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.814453 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -190.819 Base-Backbone interact. energy: -1.417 local terms energy: -218.314928 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -60.222 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -552.025505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025505 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -153.497 Base-Backbone interact. energy: -1.337 local terms energy: -176.586826 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -26.742 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -440.888294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.888294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.888294 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -133.210 Base-Backbone interact. energy: -2.240 local terms energy: -174.484088 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -31.549 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -319.804590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.804590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.804590 (E_RNA) where: Base-Base interactions energy: -170.541 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.643 local terms energy: -148.621391 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -8.341 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -210.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.583001 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -55.016 Base-Backbone interact. energy: 0.877 local terms energy: -125.355056 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: 13.786 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -219.529081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.529081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.529081 (E_RNA) where: Base-Base interactions energy: -82.942 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.743 local terms energy: -135.843923 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -1.251 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -746.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.573417 (E_RNA) where: Base-Base interactions energy: -502.195 where: short stacking energy: -214.315 Base-Backbone interact. energy: -2.069 local terms energy: -242.310278 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -71.821 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -736.334485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.334485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.334485 (E_RNA) where: Base-Base interactions energy: -498.107 where: short stacking energy: -219.300 Base-Backbone interact. energy: 1.022 local terms energy: -239.249650 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -708.672755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.672755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.672755 (E_RNA) where: Base-Base interactions energy: -473.245 where: short stacking energy: -202.288 Base-Backbone interact. energy: -0.477 local terms energy: -234.950451 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -53.673 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -693.264322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.264322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.264322 (E_RNA) where: Base-Base interactions energy: -477.913 where: short stacking energy: -199.719 Base-Backbone interact. energy: 0.448 local terms energy: -215.799628 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -54.886 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -650.964230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.964230 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -190.292 Base-Backbone interact. energy: -0.218 local terms energy: -212.573511 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -52.868 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -544.141170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141170 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.664 local terms energy: -177.983349 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -35.045 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -497.745854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.745854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.745854 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -149.567 Base-Backbone interact. energy: -1.365 local terms energy: -185.842363 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -40.354 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -342.404284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.404284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.404284 (E_RNA) where: Base-Base interactions energy: -176.951 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.715 local terms energy: -164.738795 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -5.071 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -227.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.421119 (E_RNA) where: Base-Base interactions energy: -86.510 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.778 local terms energy: -140.133359 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -218.681227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.681227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.681227 (E_RNA) where: Base-Base interactions energy: -95.285 where: short stacking energy: -77.522 Base-Backbone interact. energy: 1.280 local terms energy: -124.676083 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -1.385 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -740.552378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.552378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.552378 (E_RNA) where: Base-Base interactions energy: -486.141 where: short stacking energy: -233.161 Base-Backbone interact. energy: -0.351 local terms energy: -254.060678 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -73.144 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -724.163069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.163069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.163069 (E_RNA) where: Base-Base interactions energy: -486.217 where: short stacking energy: -222.236 Base-Backbone interact. energy: -0.694 local terms energy: -237.252046 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -725.741921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.741921 (E_RNA) where: Base-Base interactions energy: -496.691 where: short stacking energy: -218.338 Base-Backbone interact. energy: -0.709 local terms energy: -228.342661 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -61.198 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: 353 Temperature: 1.050000 Total energy: -684.804405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.804405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.804405 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -202.052 Base-Backbone interact. energy: -0.482 local terms energy: -215.651550 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -53.946 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -682.827158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.827158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.827158 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -202.035 Base-Backbone interact. energy: -0.795 local terms energy: -201.050159 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -52.506 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -587.797340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797340 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.900 local terms energy: -191.153755 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -52.272 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -477.242979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.242979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.242979 (E_RNA) where: Base-Base interactions energy: -300.470 where: short stacking energy: -135.760 Base-Backbone interact. energy: 1.268 local terms energy: -178.040860 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -32.471 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -394.998163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.998163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.998163 (E_RNA) where: Base-Base interactions energy: -230.276 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.820 local terms energy: -163.902165 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -13.489 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -272.112672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.112672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.112672 (E_RNA) where: Base-Base interactions energy: -122.326 where: short stacking energy: -79.153 Base-Backbone interact. energy: 0.901 local terms energy: -150.687676 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -220.271427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.271427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.271427 (E_RNA) where: Base-Base interactions energy: -78.099 where: short stacking energy: -52.009 Base-Backbone interact. energy: -3.868 local terms energy: -138.304209 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: 1.298 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -739.303725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.303725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.303725 (E_RNA) where: Base-Base interactions energy: -495.647 where: short stacking energy: -223.055 Base-Backbone interact. energy: -1.294 local terms energy: -242.363118 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -71.018 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -722.704791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.704791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.704791 (E_RNA) where: Base-Base interactions energy: -496.739 where: short stacking energy: -221.669 Base-Backbone interact. energy: 0.144 local terms energy: -226.110023 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -57.546 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -729.265377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.265377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.265377 (E_RNA) where: Base-Base interactions energy: -509.481 where: short stacking energy: -228.695 Base-Backbone interact. energy: -2.598 local terms energy: -217.186421 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -64.705 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: 354 Temperature: 1.050000 Total energy: -674.167097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.167097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.167097 (E_RNA) where: Base-Base interactions energy: -460.912 where: short stacking energy: -197.886 Base-Backbone interact. energy: 2.251 local terms energy: -215.505980 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -60.580 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -682.692559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.692559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.692559 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -189.993 Base-Backbone interact. energy: -1.310 local terms energy: -215.476243 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -53.734 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -609.902660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.902660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902660 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -170.142 Base-Backbone interact. energy: 0.382 local terms energy: -213.200169 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -48.619 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -460.222230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.222230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.222230 (E_RNA) where: Base-Base interactions energy: -282.423 where: short stacking energy: -139.337 Base-Backbone interact. energy: 0.168 local terms energy: -177.967976 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -26.349 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -380.021100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.021100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.021100 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -102.138 Base-Backbone interact. energy: 0.413 local terms energy: -151.735753 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -9.273 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -213.721605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.721605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.721605 (E_RNA) where: Base-Base interactions energy: -96.102 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.619 local terms energy: -117.000517 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: 5.064 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -235.579041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.579041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.579041 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.670 local terms energy: -118.548944 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -2.137 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -743.991638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.991638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.991638 (E_RNA) where: Base-Base interactions energy: -503.167 where: short stacking energy: -225.939 Base-Backbone interact. energy: -1.309 local terms energy: -239.515843 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -70.278 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -723.160950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.160950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.160950 (E_RNA) where: Base-Base interactions energy: -487.111 where: short stacking energy: -192.376 Base-Backbone interact. energy: -0.964 local terms energy: -235.085892 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -56.140 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -739.149235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.149235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.149235 (E_RNA) where: Base-Base interactions energy: -505.729 where: short stacking energy: -223.810 Base-Backbone interact. energy: -2.390 local terms energy: -231.029848 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -64.710 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: 355 Temperature: 1.050000 Total energy: -687.038264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.038264 (E_RNA) where: Base-Base interactions energy: -468.424 where: short stacking energy: -198.882 Base-Backbone interact. energy: -1.559 local terms energy: -217.055248 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.254 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -686.892396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.892396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.892396 (E_RNA) where: Base-Base interactions energy: -470.140 where: short stacking energy: -221.023 Base-Backbone interact. energy: -0.867 local terms energy: -215.885481 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -68.953 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.949908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949908 (E_RNA) where: Base-Base interactions energy: -377.418 where: short stacking energy: -181.019 Base-Backbone interact. energy: 0.550 local terms energy: -190.081606 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -44.259 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -438.936626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.936626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.936626 (E_RNA) where: Base-Base interactions energy: -256.575 where: short stacking energy: -144.605 Base-Backbone interact. energy: -1.054 local terms energy: -181.308066 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -31.348 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -377.873527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.873527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873527 (E_RNA) where: Base-Base interactions energy: -233.658 where: short stacking energy: -110.364 Base-Backbone interact. energy: 0.572 local terms energy: -144.788199 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -12.577 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -221.445827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.445827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.445827 (E_RNA) where: Base-Base interactions energy: -81.275 where: short stacking energy: -67.878 Base-Backbone interact. energy: -1.620 local terms energy: -138.551002 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -0.972 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -201.931419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.931419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.931419 (E_RNA) where: Base-Base interactions energy: -84.455 where: short stacking energy: -69.375 Base-Backbone interact. energy: -2.926 local terms energy: -114.549746 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -0.317 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -754.294682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.294682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.294682 (E_RNA) where: Base-Base interactions energy: -510.515 where: short stacking energy: -229.819 Base-Backbone interact. energy: 0.610 local terms energy: -244.389575 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -64.113 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -718.892290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.892290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.892290 (E_RNA) where: Base-Base interactions energy: -475.616 where: short stacking energy: -218.235 Base-Backbone interact. energy: -3.886 local terms energy: -239.389870 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -62.351 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -712.883367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.883367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.883367 (E_RNA) where: Base-Base interactions energy: -480.437 where: short stacking energy: -213.115 Base-Backbone interact. energy: -1.089 local terms energy: -231.356708 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -62.246 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -694.927304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.927304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.927304 (E_RNA) where: Base-Base interactions energy: -476.349 where: short stacking energy: -207.987 Base-Backbone interact. energy: -0.865 local terms energy: -217.713272 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -58.582 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -663.369959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.369959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.369959 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -190.531 Base-Backbone interact. energy: -1.584 local terms energy: -215.224098 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -54.577 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -554.790844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.790844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790844 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -162.619 Base-Backbone interact. energy: -1.524 local terms energy: -188.543373 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.600 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -476.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.968945 (E_RNA) where: Base-Base interactions energy: -296.717 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.112 local terms energy: -180.139565 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.096 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -358.948491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.948491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948491 (E_RNA) where: Base-Base interactions energy: -208.438 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.696 local terms energy: -149.815341 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -13.303 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -218.303294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.303294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.303294 (E_RNA) where: Base-Base interactions energy: -77.572 where: short stacking energy: -72.278 Base-Backbone interact. energy: -1.928 local terms energy: -138.803175 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -213.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.380315 (E_RNA) where: Base-Base interactions energy: -104.172 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.925 local terms energy: -108.283464 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: 6.044 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -753.487457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.487457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.487457 (E_RNA) where: Base-Base interactions energy: -520.497 where: short stacking energy: -206.520 Base-Backbone interact. energy: -0.527 local terms energy: -232.463306 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -61.622 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -709.564112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.564112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.564112 (E_RNA) where: Base-Base interactions energy: -476.379 where: short stacking energy: -202.921 Base-Backbone interact. energy: -1.280 local terms energy: -231.905323 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -723.943146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.943146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.943146 (E_RNA) where: Base-Base interactions energy: -493.411 where: short stacking energy: -218.700 Base-Backbone interact. energy: 2.434 local terms energy: -232.966137 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -64.491 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -670.882193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.882193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.882193 (E_RNA) where: Base-Base interactions energy: -460.061 where: short stacking energy: -213.518 Base-Backbone interact. energy: 1.048 local terms energy: -211.868786 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -58.002 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -672.844886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.844886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.844886 (E_RNA) where: Base-Base interactions energy: -468.549 where: short stacking energy: -198.654 Base-Backbone interact. energy: -0.140 local terms energy: -204.155518 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -61.843 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -569.194051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194051 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.515 local terms energy: -200.459942 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -41.448 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -463.245739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.245739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.245739 (E_RNA) where: Base-Base interactions energy: -285.434 where: short stacking energy: -144.973 Base-Backbone interact. energy: -2.786 local terms energy: -175.026067 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -35.923 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -334.950074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.950074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.950074 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -92.793 Base-Backbone interact. energy: 3.204 local terms energy: -153.531623 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -17.535 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -224.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.775255 (E_RNA) where: Base-Base interactions energy: -98.303 where: short stacking energy: -55.020 Base-Backbone interact. energy: -1.036 local terms energy: -125.436098 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: 6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -248.979067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.979067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.979067 (E_RNA) where: Base-Base interactions energy: -110.944 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.746 local terms energy: -137.289277 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -6.259 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -747.445560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.445560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.445560 (E_RNA) where: Base-Base interactions energy: -517.635 where: short stacking energy: -213.893 Base-Backbone interact. energy: -0.920 local terms energy: -228.890560 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -62.638 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -729.825736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.825736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.825736 (E_RNA) where: Base-Base interactions energy: -478.141 where: short stacking energy: -220.346 Base-Backbone interact. energy: -1.029 local terms energy: -250.655588 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -67.627 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -719.162701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.162701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.162701 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -217.904 Base-Backbone interact. energy: -0.828 local terms energy: -232.038436 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -66.097 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -667.834449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.834449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.834449 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -199.397 Base-Backbone interact. energy: -0.918 local terms energy: -213.939422 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -54.837 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -698.661778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.661778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.661778 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -208.593 Base-Backbone interact. energy: -0.454 local terms energy: -247.920146 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -73.049 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -563.554599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554599 (E_RNA) where: Base-Base interactions energy: -365.816 where: short stacking energy: -162.546 Base-Backbone interact. energy: -1.394 local terms energy: -196.344095 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -45.393 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: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -465.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.421744 (E_RNA) where: Base-Base interactions energy: -292.541 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.407 local terms energy: -172.473749 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -36.742 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -342.659380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.659380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.659380 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.326 local terms energy: -143.466975 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -24.839 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -211.776899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.776899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.776899 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -53.331 Base-Backbone interact. energy: 0.852 local terms energy: -152.830049 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: 0.338 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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -198.217692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.217692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.217692 (E_RNA) where: Base-Base interactions energy: -75.638 where: short stacking energy: -67.884 Base-Backbone interact. energy: 0.303 local terms energy: -122.883126 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: 2.816 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -749.174692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.174692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.174692 (E_RNA) where: Base-Base interactions energy: -515.949 where: short stacking energy: -216.102 Base-Backbone interact. energy: -1.179 local terms energy: -232.045765 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -62.559 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -751.685427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.685427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.685427 (E_RNA) where: Base-Base interactions energy: -508.484 where: short stacking energy: -232.515 Base-Backbone interact. energy: -2.377 local terms energy: -240.823556 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -66.483 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -719.411952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.411952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.411952 (E_RNA) where: Base-Base interactions energy: -488.628 where: short stacking energy: -218.207 Base-Backbone interact. energy: -1.825 local terms energy: -228.958569 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -68.357 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -712.903024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.903024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.903024 (E_RNA) where: Base-Base interactions energy: -489.705 where: short stacking energy: -234.538 Base-Backbone interact. energy: -0.317 local terms energy: -222.881035 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -679.759425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.759425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.759425 (E_RNA) where: Base-Base interactions energy: -460.348 where: short stacking energy: -199.276 Base-Backbone interact. energy: -3.340 local terms energy: -216.071352 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -56.846 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -572.385819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385819 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -187.213 Base-Backbone interact. energy: -1.550 local terms energy: -200.930424 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -48.008 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -451.562443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.562443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.562443 (E_RNA) where: Base-Base interactions energy: -274.188 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.219 local terms energy: -177.154636 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -32.757 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -384.574860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574860 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.349 local terms energy: -152.804836 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -20.531 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -240.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.707602 (E_RNA) where: Base-Base interactions energy: -90.214 where: short stacking energy: -67.767 Base-Backbone interact. energy: 0.393 local terms energy: -150.886716 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -189.359266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.359266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.359266 (E_RNA) where: Base-Base interactions energy: -73.615 where: short stacking energy: -62.979 Base-Backbone interact. energy: 4.641 local terms energy: -120.385749 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: 1.298 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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -744.879699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.879699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.879699 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -226.875 Base-Backbone interact. energy: -3.714 local terms energy: -244.973743 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -67.239 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -749.484464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.484464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.484464 (E_RNA) where: Base-Base interactions energy: -524.008 where: short stacking energy: -209.503 Base-Backbone interact. energy: 0.044 local terms energy: -225.520855 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -64.453 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -688.281961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.281961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.281961 (E_RNA) where: Base-Base interactions energy: -464.751 where: short stacking energy: -215.589 Base-Backbone interact. energy: 0.014 local terms energy: -223.544723 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -58.437 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: 360 Temperature: 1.050000 Total energy: -680.912574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.912574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.912574 (E_RNA) where: Base-Base interactions energy: -452.376 where: short stacking energy: -199.968 Base-Backbone interact. energy: -0.809 local terms energy: -227.727581 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -665.541291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.541291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.541291 (E_RNA) where: Base-Base interactions energy: -452.863 where: short stacking energy: -202.682 Base-Backbone interact. energy: -1.712 local terms energy: -210.965946 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -60.196 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -541.038111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.038111 (E_RNA) where: Base-Base interactions energy: -363.726 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.227 local terms energy: -177.084497 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -40.834 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -462.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.478488 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -141.116 Base-Backbone interact. energy: 0.024 local terms energy: -176.120402 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -32.785 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -368.892229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.892229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.892229 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -119.913 Base-Backbone interact. energy: 0.577 local terms energy: -155.338079 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -21.800 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -224.717663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.717663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.717663 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -49.478 Base-Backbone interact. energy: -2.331 local terms energy: -124.955199 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: 9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -217.206742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.206742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.206742 (E_RNA) where: Base-Base interactions energy: -89.437 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.312 local terms energy: -127.457594 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -4.405 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -741.460539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.460539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.460539 (E_RNA) where: Base-Base interactions energy: -506.768 where: short stacking energy: -221.309 Base-Backbone interact. energy: -1.430 local terms energy: -233.261841 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -66.798 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -746.012570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.012570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.012570 (E_RNA) where: Base-Base interactions energy: -501.919 where: short stacking energy: -202.408 Base-Backbone interact. energy: -2.023 local terms energy: -242.071048 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -65.735 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -706.462259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.462259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.462259 (E_RNA) where: Base-Base interactions energy: -489.586 where: short stacking energy: -214.989 Base-Backbone interact. energy: -1.097 local terms energy: -215.779696 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -56.366 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -674.781536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.781536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.781536 (E_RNA) where: Base-Base interactions energy: -453.232 where: short stacking energy: -216.942 Base-Backbone interact. energy: -1.991 local terms energy: -219.558662 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -63.565 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -655.374013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.374013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.374013 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.899 local terms energy: -210.023251 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -57.085 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -543.501595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501595 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.426 local terms energy: -188.261298 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -44.790 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -452.797389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.797389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.797389 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -125.828 Base-Backbone interact. energy: -1.168 local terms energy: -183.272658 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -25.199 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -348.341266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.341266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.341266 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.790 local terms energy: -156.246220 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -11.091 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -269.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.267760 (E_RNA) where: Base-Base interactions energy: -113.310 where: short stacking energy: -78.274 Base-Backbone interact. energy: 0.160 local terms energy: -156.117610 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -212.459762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.459762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.459762 (E_RNA) where: Base-Base interactions energy: -77.054 where: short stacking energy: -58.896 Base-Backbone interact. energy: -0.923 local terms energy: -134.482868 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: 3.377 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -761.682103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.682103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.682103 (E_RNA) where: Base-Base interactions energy: -516.994 where: short stacking energy: -223.462 Base-Backbone interact. energy: -0.863 local terms energy: -243.825411 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -73.750 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -744.707245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.707245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.707245 (E_RNA) where: Base-Base interactions energy: -497.401 where: short stacking energy: -223.775 Base-Backbone interact. energy: -1.838 local terms energy: -245.469059 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -62.395 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -694.718950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.718950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.718950 (E_RNA) where: Base-Base interactions energy: -473.124 where: short stacking energy: -206.460 Base-Backbone interact. energy: -0.757 local terms energy: -220.838126 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -58.978 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -697.071288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.071288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.071288 (E_RNA) where: Base-Base interactions energy: -464.931 where: short stacking energy: -194.237 Base-Backbone interact. energy: -0.778 local terms energy: -231.361621 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -60.596 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -646.613878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.613878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.613878 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -201.206 Base-Backbone interact. energy: -0.070 local terms energy: -218.733634 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -54.819 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -557.747523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747523 (E_RNA) where: Base-Base interactions energy: -364.259 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.459 local terms energy: -193.029534 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.246 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -473.430051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.430051 (E_RNA) where: Base-Base interactions energy: -291.729 where: short stacking energy: -132.194 Base-Backbone interact. energy: 0.104 local terms energy: -181.804591 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -23.231 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -363.700809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.700809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.700809 (E_RNA) where: Base-Base interactions energy: -197.356 where: short stacking energy: -93.602 Base-Backbone interact. energy: 1.001 local terms energy: -167.346592 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -222.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.901809 (E_RNA) where: Base-Base interactions energy: -85.292 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.498 local terms energy: -137.111816 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: 2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -213.396325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.396325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.396325 (E_RNA) where: Base-Base interactions energy: -72.424 where: short stacking energy: -60.392 Base-Backbone interact. energy: -0.144 local terms energy: -140.828292 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -4.617 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -767.228789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.228789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.228789 (E_RNA) where: Base-Base interactions energy: -538.970 where: short stacking energy: -224.409 Base-Backbone interact. energy: -0.062 local terms energy: -228.197115 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -65.372 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -712.228622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.228622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.228622 (E_RNA) where: Base-Base interactions energy: -478.425 where: short stacking energy: -194.445 Base-Backbone interact. energy: -2.177 local terms energy: -231.627303 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -56.992 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -687.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.827767 (E_RNA) where: Base-Base interactions energy: -458.529 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.470 local terms energy: -228.828350 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -59.361 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -698.073900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.073900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.073900 (E_RNA) where: Base-Base interactions energy: -470.417 where: short stacking energy: -200.669 Base-Backbone interact. energy: -2.186 local terms energy: -225.470817 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -63.836 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -682.735351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.735351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.735351 (E_RNA) where: Base-Base interactions energy: -476.634 where: short stacking energy: -214.770 Base-Backbone interact. energy: 0.908 local terms energy: -207.009077 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -59.971 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -532.617601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.617601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.617601 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.785 local terms energy: -184.091364 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -33.633 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -446.546426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.546426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546426 (E_RNA) where: Base-Base interactions energy: -291.297 where: short stacking energy: -132.982 Base-Backbone interact. energy: 0.226 local terms energy: -155.475293 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -21.892 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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -349.206212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.206212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.206212 (E_RNA) where: Base-Base interactions energy: -198.124 where: short stacking energy: -96.230 Base-Backbone interact. energy: -1.712 local terms energy: -149.370565 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -8.553 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -226.834416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.834416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.834416 (E_RNA) where: Base-Base interactions energy: -88.116 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.962 local terms energy: -137.755866 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -235.819978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.819978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.819978 (E_RNA) where: Base-Base interactions energy: -100.664 where: short stacking energy: -69.619 Base-Backbone interact. energy: -1.599 local terms energy: -133.556726 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -0.902 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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -766.028828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.028828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.028828 (E_RNA) where: Base-Base interactions energy: -522.028 where: short stacking energy: -232.735 Base-Backbone interact. energy: -0.425 local terms energy: -243.575816 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -65.547 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -715.413323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.413323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.413323 (E_RNA) where: Base-Base interactions energy: -484.270 where: short stacking energy: -192.184 Base-Backbone interact. energy: -1.975 local terms energy: -229.169131 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -60.180 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -671.116170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.116170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.116170 (E_RNA) where: Base-Base interactions energy: -449.399 where: short stacking energy: -209.133 Base-Backbone interact. energy: -1.571 local terms energy: -220.145651 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -59.296 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -708.746337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.746337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.746337 (E_RNA) where: Base-Base interactions energy: -476.173 where: short stacking energy: -218.139 Base-Backbone interact. energy: -1.863 local terms energy: -230.710007 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -58.902 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -662.532439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.532439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.532439 (E_RNA) where: Base-Base interactions energy: -450.914 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.776 local terms energy: -210.842259 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -54.267 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -553.595117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595117 (E_RNA) where: Base-Base interactions energy: -352.401 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.772 local terms energy: -200.422669 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -36.294 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -458.291537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.291537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291537 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -123.907 Base-Backbone interact. energy: -3.965 local terms energy: -170.322088 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -15.661 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -371.061181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.061181 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -110.129 Base-Backbone interact. energy: -1.088 local terms energy: -156.033772 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -17.787 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -222.304658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304658 (E_RNA) where: Base-Base interactions energy: -94.654 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.985 local terms energy: -126.665445 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: 10.646 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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -204.840295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.840295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.840295 (E_RNA) where: Base-Base interactions energy: -81.967 where: short stacking energy: -70.033 Base-Backbone interact. energy: -1.335 local terms energy: -121.537997 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -8.783 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -782.403970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.403970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.403970 (E_RNA) where: Base-Base interactions energy: -540.467 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.566 local terms energy: -241.370917 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -64.448 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -715.782180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.782180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.782180 (E_RNA) where: Base-Base interactions energy: -472.869 where: short stacking energy: -223.173 Base-Backbone interact. energy: -0.233 local terms energy: -242.680481 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -65.526 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -685.656971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.656971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.656971 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -217.513 Base-Backbone interact. energy: -1.486 local terms energy: -234.003311 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -68.135 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -691.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.841241 (E_RNA) where: Base-Base interactions energy: -466.047 where: short stacking energy: -210.868 Base-Backbone interact. energy: 0.137 local terms energy: -225.931059 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -57.167 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -659.370440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.370440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.370440 (E_RNA) where: Base-Base interactions energy: -469.337 where: short stacking energy: -190.268 Base-Backbone interact. energy: -1.505 local terms energy: -188.528966 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.329 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -554.474723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474723 (E_RNA) where: Base-Base interactions energy: -376.239 where: short stacking energy: -158.487 Base-Backbone interact. energy: 1.924 local terms energy: -180.159907 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -35.939 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -447.825659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.825659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.825659 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.570 local terms energy: -175.915720 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -24.066 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -389.576237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.576237 (E_RNA) where: Base-Base interactions energy: -221.927 where: short stacking energy: -104.119 Base-Backbone interact. energy: 0.926 local terms energy: -168.575072 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -22.648 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -218.746048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.746048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.746048 (E_RNA) where: Base-Base interactions energy: -106.530 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.601 local terms energy: -111.615032 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 6.012 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -194.053243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.053243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.053243 (E_RNA) where: Base-Base interactions energy: -66.356 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.482 local terms energy: -127.214919 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -4.107 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -743.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.138575 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -227.043 Base-Backbone interact. energy: -1.604 local terms energy: -251.473047 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -68.063 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -731.061771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.061771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.061771 (E_RNA) where: Base-Base interactions energy: -506.231 where: short stacking energy: -222.707 Base-Backbone interact. energy: -1.117 local terms energy: -223.713800 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -64.799 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -700.881189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.881189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.881189 (E_RNA) where: Base-Base interactions energy: -463.329 where: short stacking energy: -215.164 Base-Backbone interact. energy: -1.435 local terms energy: -236.117144 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -60.797 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -646.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.153306 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -183.062 Base-Backbone interact. energy: -1.752 local terms energy: -192.037675 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.793 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -664.457981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.457981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.457981 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -185.799 Base-Backbone interact. energy: -0.190 local terms energy: -231.338064 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -63.655 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -567.089459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089459 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.397 local terms energy: -198.045305 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.582 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -441.496749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.496749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.496749 (E_RNA) where: Base-Base interactions energy: -273.730 where: short stacking energy: -136.469 Base-Backbone interact. energy: 1.223 local terms energy: -168.989376 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -30.797 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -372.524577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524577 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.585 local terms energy: -158.151809 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -24.712 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -207.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.694678 (E_RNA) where: Base-Base interactions energy: -71.322 where: short stacking energy: -67.223 Base-Backbone interact. energy: -1.079 local terms energy: -135.293466 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -202.319502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.319502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.319502 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.124 local terms energy: -116.414060 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 1.015 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -739.929243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.929243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.929243 (E_RNA) where: Base-Base interactions energy: -484.622 where: short stacking energy: -223.957 Base-Backbone interact. energy: -0.574 local terms energy: -254.733471 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -69.353 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -700.439697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.439697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.439697 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -216.324 Base-Backbone interact. energy: -2.625 local terms energy: -232.082597 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -57.125 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -734.778301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.778301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.778301 (E_RNA) where: Base-Base interactions energy: -503.476 where: short stacking energy: -204.674 Base-Backbone interact. energy: -0.273 local terms energy: -231.029178 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -67.157 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -657.807109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.807109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.807109 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -196.381 Base-Backbone interact. energy: -0.566 local terms energy: -227.446378 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -57.769 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -658.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.228292 (E_RNA) where: Base-Base interactions energy: -453.779 where: short stacking energy: -186.764 Base-Backbone interact. energy: -2.284 local terms energy: -202.165339 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.303968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303968 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -176.610 Base-Backbone interact. energy: -0.618 local terms energy: -195.852223 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.056 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -475.603529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.603529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.603529 (E_RNA) where: Base-Base interactions energy: -290.507 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.916 local terms energy: -184.180587 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -35.264 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -394.459076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.459076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459076 (E_RNA) where: Base-Base interactions energy: -223.637 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.670 local terms energy: -170.152735 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -17.905 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -229.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.550021 (E_RNA) where: Base-Base interactions energy: -97.748 where: short stacking energy: -69.498 Base-Backbone interact. energy: -0.007 local terms energy: -131.794891 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -217.311138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.311138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.311138 (E_RNA) where: Base-Base interactions energy: -83.658 where: short stacking energy: -55.134 Base-Backbone interact. energy: 0.612 local terms energy: -134.265190 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 3.221 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -757.250665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.250665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.250665 (E_RNA) where: Base-Base interactions energy: -502.129 where: short stacking energy: -225.375 Base-Backbone interact. energy: 0.498 local terms energy: -255.619679 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -67.692 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -698.325493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.325493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.325493 (E_RNA) where: Base-Base interactions energy: -462.507 where: short stacking energy: -192.108 Base-Backbone interact. energy: -1.867 local terms energy: -233.950823 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -51.432 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -717.260212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.260212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.260212 (E_RNA) where: Base-Base interactions energy: -498.340 where: short stacking energy: -217.271 Base-Backbone interact. energy: -1.785 local terms energy: -217.135290 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -62.318 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -683.754710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.754710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.754710 (E_RNA) where: Base-Base interactions energy: -469.030 where: short stacking energy: -202.566 Base-Backbone interact. energy: 0.299 local terms energy: -215.024084 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -62.446 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -668.224725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.224725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.224725 (E_RNA) where: Base-Base interactions energy: -456.190 where: short stacking energy: -194.598 Base-Backbone interact. energy: -1.896 local terms energy: -210.138955 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -56.217 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -551.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.840522 (E_RNA) where: Base-Base interactions energy: -363.169 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.497 local terms energy: -188.174752 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -47.610 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -477.733409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.733409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.733409 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -147.861 Base-Backbone interact. energy: -1.145 local terms energy: -160.844204 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -30.675 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -340.148760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.148760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.148760 (E_RNA) where: Base-Base interactions energy: -183.400 where: short stacking energy: -96.843 Base-Backbone interact. energy: -1.091 local terms energy: -155.658111 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -11.981 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -219.674889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.674889 (E_RNA) where: Base-Base interactions energy: -96.466 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.864 local terms energy: -122.344459 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -199.987796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.987796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.987796 (E_RNA) where: Base-Base interactions energy: -64.981 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.685 local terms energy: -134.322554 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: 6.868 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -747.409000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.409000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.409000 (E_RNA) where: Base-Base interactions energy: -518.164 where: short stacking energy: -230.466 Base-Backbone interact. energy: 1.151 local terms energy: -230.395596 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -62.054 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -710.237739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.237739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.237739 (E_RNA) where: Base-Base interactions energy: -486.283 where: short stacking energy: -189.844 Base-Backbone interact. energy: -2.613 local terms energy: -221.341900 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -53.780 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -720.581217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.581217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.581217 (E_RNA) where: Base-Base interactions energy: -484.327 where: short stacking energy: -202.624 Base-Backbone interact. energy: -0.560 local terms energy: -235.693843 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -57.952 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: 369 Temperature: 1.050000 Total energy: -681.246753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.246753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.246753 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -192.020 Base-Backbone interact. energy: -0.106 local terms energy: -226.505306 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -51.036 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -677.629983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.629983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.629983 (E_RNA) where: Base-Base interactions energy: -459.651 where: short stacking energy: -188.681 Base-Backbone interact. energy: -1.082 local terms energy: -216.897202 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -56.607 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -539.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514594 (E_RNA) where: Base-Base interactions energy: -357.631 where: short stacking energy: -168.762 Base-Backbone interact. energy: 0.057 local terms energy: -181.941068 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -44.098 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -508.112863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.112863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112863 (E_RNA) where: Base-Base interactions energy: -317.586 where: short stacking energy: -146.007 Base-Backbone interact. energy: 2.101 local terms energy: -192.627506 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -32.843 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -344.113788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.113788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113788 (E_RNA) where: Base-Base interactions energy: -189.555 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.095 local terms energy: -154.464089 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -10.611 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: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -214.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.387234 (E_RNA) where: Base-Base interactions energy: -85.800 where: short stacking energy: -65.470 Base-Backbone interact. energy: 0.964 local terms energy: -129.551043 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -209.876543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.876543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.876543 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.790 local terms energy: -138.100659 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -1.865 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -730.312622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.312622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.312622 (E_RNA) where: Base-Base interactions energy: -495.613 where: short stacking energy: -220.782 Base-Backbone interact. energy: -1.048 local terms energy: -233.652062 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -61.405 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -704.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.912728 (E_RNA) where: Base-Base interactions energy: -485.201 where: short stacking energy: -212.931 Base-Backbone interact. energy: -2.760 local terms energy: -216.951288 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -51.033 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -742.351654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.351654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.351654 (E_RNA) where: Base-Base interactions energy: -506.902 where: short stacking energy: -206.044 Base-Backbone interact. energy: -0.333 local terms energy: -235.116404 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -63.284 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: 370 Temperature: 1.050000 Total energy: -672.326749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.326749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.326749 (E_RNA) where: Base-Base interactions energy: -461.474 where: short stacking energy: -199.626 Base-Backbone interact. energy: -1.291 local terms energy: -209.561352 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -683.015138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.015138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.015138 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -208.972 Base-Backbone interact. energy: -1.328 local terms energy: -230.220316 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -54.790 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -534.848275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848275 (E_RNA) where: Base-Base interactions energy: -334.808 where: short stacking energy: -163.060 Base-Backbone interact. energy: 1.736 local terms energy: -201.776084 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.768 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -515.959536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959536 (E_RNA) where: Base-Base interactions energy: -328.842 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.632 local terms energy: -186.485631 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -39.035 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -362.925632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.925632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.925632 (E_RNA) where: Base-Base interactions energy: -208.338 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.506 local terms energy: -154.081985 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -17.892 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -239.309616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.309616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.309616 (E_RNA) where: Base-Base interactions energy: -113.472 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.709 local terms energy: -125.129010 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: 5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -227.603388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.603388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.603388 (E_RNA) where: Base-Base interactions energy: -88.786 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.267 local terms energy: -138.550539 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: 1.403 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -752.454432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.454432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.454432 (E_RNA) where: Base-Base interactions energy: -498.510 where: short stacking energy: -231.350 Base-Backbone interact. energy: -1.355 local terms energy: -252.589122 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -70.209 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -737.577738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.577738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.577738 (E_RNA) where: Base-Base interactions energy: -494.696 where: short stacking energy: -217.082 Base-Backbone interact. energy: -0.215 local terms energy: -242.667392 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -68.375 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -693.552644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.552644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.552644 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -214.504 Base-Backbone interact. energy: -2.642 local terms energy: -244.957864 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -68.034 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -677.275305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.275305 (E_RNA) where: Base-Base interactions energy: -460.816 where: short stacking energy: -195.195 Base-Backbone interact. energy: -1.758 local terms energy: -214.701439 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -54.966 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -684.334688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.334688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.334688 (E_RNA) where: Base-Base interactions energy: -480.169 where: short stacking energy: -200.753 Base-Backbone interact. energy: 0.154 local terms energy: -204.319944 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -53.006 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -552.746958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.746958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746958 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -161.518 Base-Backbone interact. energy: -1.715 local terms energy: -178.121470 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.547 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -491.815898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.815898 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.484 local terms energy: -160.369003 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -28.225 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -343.990230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.990230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.990230 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -88.779 Base-Backbone interact. energy: 1.806 local terms energy: -153.133686 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -16.800 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -297.254092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.254092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.254092 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -91.298 Base-Backbone interact. energy: 0.812 local terms energy: -136.324953 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -200.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.924869 (E_RNA) where: Base-Base interactions energy: -74.009 where: short stacking energy: -57.753 Base-Backbone interact. energy: -1.182 local terms energy: -125.734304 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -0.163 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -756.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.023289 (E_RNA) where: Base-Base interactions energy: -517.209 where: short stacking energy: -232.657 Base-Backbone interact. energy: -0.802 local terms energy: -238.011784 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -68.713 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -740.426983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.426983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.426983 (E_RNA) where: Base-Base interactions energy: -496.168 where: short stacking energy: -225.574 Base-Backbone interact. energy: -0.548 local terms energy: -243.711406 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -65.369 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -688.203845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.203845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.203845 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -209.586 Base-Backbone interact. energy: -0.277 local terms energy: -224.605799 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -57.918 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -681.004950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.004950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.004950 (E_RNA) where: Base-Base interactions energy: -464.597 where: short stacking energy: -200.952 Base-Backbone interact. energy: -1.763 local terms energy: -214.645357 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -666.680347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.680347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.680347 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -191.829 Base-Backbone interact. energy: -2.897 local terms energy: -212.633349 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -52.092 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -569.761854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761854 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -195.265 Base-Backbone interact. energy: 0.235 local terms energy: -180.571437 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.438 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -489.994787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.994787 (E_RNA) where: Base-Base interactions energy: -315.563 where: short stacking energy: -133.321 Base-Backbone interact. energy: 0.299 local terms energy: -174.730742 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -26.293 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -322.380427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.380427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.380427 (E_RNA) where: Base-Base interactions energy: -185.607 where: short stacking energy: -93.925 Base-Backbone interact. energy: 1.343 local terms energy: -138.116250 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -3.183 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -233.653781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.653781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.653781 (E_RNA) where: Base-Base interactions energy: -102.610 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.146 local terms energy: -130.897437 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -287.087241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.087241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.087241 (E_RNA) where: Base-Base interactions energy: -145.112 where: short stacking energy: -80.801 Base-Backbone interact. energy: 0.911 local terms energy: -142.885952 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -8.457 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -746.452601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.452601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.452601 (E_RNA) where: Base-Base interactions energy: -504.746 where: short stacking energy: -221.825 Base-Backbone interact. energy: -0.238 local terms energy: -241.468331 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -70.709 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -721.128265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.128265 (E_RNA) where: Base-Base interactions energy: -492.096 where: short stacking energy: -225.423 Base-Backbone interact. energy: -1.145 local terms energy: -227.887254 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -63.578 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -707.515349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.515349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.515349 (E_RNA) where: Base-Base interactions energy: -476.347 where: short stacking energy: -210.963 Base-Backbone interact. energy: -0.851 local terms energy: -230.317867 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -63.942 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: 373 Temperature: 1.050000 Total energy: -673.701076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.701076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.701076 (E_RNA) where: Base-Base interactions energy: -463.101 where: short stacking energy: -194.575 Base-Backbone interact. energy: -0.794 local terms energy: -209.806352 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -653.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.461078 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -180.521 Base-Backbone interact. energy: -4.330 local terms energy: -213.305157 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -47.829 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -568.417768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417768 (E_RNA) where: Base-Base interactions energy: -368.053 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.357 local terms energy: -200.008208 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -46.850 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -510.896224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896224 (E_RNA) where: Base-Base interactions energy: -320.292 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.359 local terms energy: -190.245246 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -37.443 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -369.030508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.030508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.030508 (E_RNA) where: Base-Base interactions energy: -204.537 where: short stacking energy: -98.329 Base-Backbone interact. energy: -2.046 local terms energy: -162.447872 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -20.228 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -222.412054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412054 (E_RNA) where: Base-Base interactions energy: -87.836 where: short stacking energy: -69.102 Base-Backbone interact. energy: -1.617 local terms energy: -132.958839 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -0.523 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -252.930571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.930571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.930571 (E_RNA) where: Base-Base interactions energy: -95.879 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.745 local terms energy: -156.306348 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -1.488 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -747.705021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.705021 (E_RNA) where: Base-Base interactions energy: -504.548 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.609 local terms energy: -242.548055 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -75.713 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -742.307200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.307200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.307200 (E_RNA) where: Base-Base interactions energy: -511.969 where: short stacking energy: -226.138 Base-Backbone interact. energy: -0.130 local terms energy: -230.208428 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -65.099 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -702.599577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.599577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.599577 (E_RNA) where: Base-Base interactions energy: -463.615 where: short stacking energy: -211.397 Base-Backbone interact. energy: -0.762 local terms energy: -238.222852 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -68.939 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: 374 Temperature: 1.050000 Total energy: -641.219165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.219165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.219165 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -184.623 Base-Backbone interact. energy: -0.859 local terms energy: -207.359659 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -637.966539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.966539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.966539 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -193.485 Base-Backbone interact. energy: -0.502 local terms energy: -217.699851 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -560.865204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865204 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.259 local terms energy: -194.105515 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -49.302 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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -414.178383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.178383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.178383 (E_RNA) where: Base-Base interactions energy: -254.473 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.773 local terms energy: -158.932882 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -17.954 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -482.637904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.637904 (E_RNA) where: Base-Base interactions energy: -308.529 where: short stacking energy: -140.705 Base-Backbone interact. energy: 1.138 local terms energy: -175.246692 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -27.278 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -221.271739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.271739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.271739 (E_RNA) where: Base-Base interactions energy: -70.294 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.043 local terms energy: -150.934565 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -7.797 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -188.382816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.382816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.382816 (E_RNA) where: Base-Base interactions energy: -67.878 where: short stacking energy: -60.074 Base-Backbone interact. energy: -1.762 local terms energy: -118.742445 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: 1.417 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -748.069091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.069091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.069091 (E_RNA) where: Base-Base interactions energy: -505.069 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.959 local terms energy: -242.040791 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -73.616 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -745.726929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.726929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.726929 (E_RNA) where: Base-Base interactions energy: -507.535 where: short stacking energy: -227.830 Base-Backbone interact. energy: 0.239 local terms energy: -238.430705 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -707.074311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.074311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.074311 (E_RNA) where: Base-Base interactions energy: -470.556 where: short stacking energy: -230.028 Base-Backbone interact. energy: -0.202 local terms energy: -236.315895 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -67.487 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -666.421544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.421544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.421544 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -185.468 Base-Backbone interact. energy: -1.730 local terms energy: -214.438197 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -52.986 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -632.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.669036 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.456 local terms energy: -198.741370 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.394 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -552.980845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980845 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -161.702 Base-Backbone interact. energy: 0.387 local terms energy: -215.523079 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -47.764 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: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -423.897100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.897100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.897100 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -134.062 Base-Backbone interact. energy: 1.612 local terms energy: -167.853828 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -25.768 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -483.533200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.533200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.533200 (E_RNA) where: Base-Base interactions energy: -309.660 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.696 local terms energy: -173.176960 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -27.933 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -211.329474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.329474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.329474 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.917 local terms energy: -140.339346 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -5.795 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -214.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.388621 (E_RNA) where: Base-Base interactions energy: -92.784 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.369 local terms energy: -121.236268 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -0.387 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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -754.536760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.536760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.536760 (E_RNA) where: Base-Base interactions energy: -500.572 where: short stacking energy: -231.157 Base-Backbone interact. energy: -1.323 local terms energy: -252.641742 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -71.060 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -734.447602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.447602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.447602 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -208.036 Base-Backbone interact. energy: -0.320 local terms energy: -244.751006 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -65.758 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -711.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.565449 (E_RNA) where: Base-Base interactions energy: -481.000 where: short stacking energy: -220.656 Base-Backbone interact. energy: -0.868 local terms energy: -229.697234 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -64.720 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -662.651745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.651745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.651745 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -200.801 Base-Backbone interact. energy: -2.429 local terms energy: -217.851757 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -53.668 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -587.730083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730083 (E_RNA) where: Base-Base interactions energy: -390.053 where: short stacking energy: -179.311 Base-Backbone interact. energy: -1.497 local terms energy: -196.179644 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -47.744 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -572.349032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349032 (E_RNA) where: Base-Base interactions energy: -371.947 where: short stacking energy: -171.888 Base-Backbone interact. energy: 0.651 local terms energy: -201.053404 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -34.826 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -514.554698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554698 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.350 local terms energy: -180.167065 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -44.439 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -412.150686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.150686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.150686 (E_RNA) where: Base-Base interactions energy: -253.942 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.743 local terms energy: -157.465306 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -25.992 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -245.997573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.997573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.997573 (E_RNA) where: Base-Base interactions energy: -101.903 where: short stacking energy: -63.989 Base-Backbone interact. energy: -0.312 local terms energy: -143.781876 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -0.419 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -215.091363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.091363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.091363 (E_RNA) where: Base-Base interactions energy: -86.707 where: short stacking energy: -65.255 Base-Backbone interact. energy: 0.387 local terms energy: -128.771148 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -2.613 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -745.132796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.132796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.132796 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -227.385 Base-Backbone interact. energy: -1.254 local terms energy: -247.321467 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -68.602 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -745.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.927614 (E_RNA) where: Base-Base interactions energy: -503.235 where: short stacking energy: -210.166 Base-Backbone interact. energy: -0.540 local terms energy: -242.152791 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -64.247 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -708.400327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.400327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.400327 (E_RNA) where: Base-Base interactions energy: -465.663 where: short stacking energy: -211.352 Base-Backbone interact. energy: -0.324 local terms energy: -242.412674 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -63.565 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -660.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.386303 (E_RNA) where: Base-Base interactions energy: -449.050 where: short stacking energy: -196.545 Base-Backbone interact. energy: -2.279 local terms energy: -209.057484 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -52.193 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -568.544344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544344 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -163.806 Base-Backbone interact. energy: 0.071 local terms energy: -185.579570 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -39.278 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: 377 Temperature: 1.150000 Total energy: -523.620741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.620741 (E_RNA) where: Base-Base interactions energy: -351.693 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.320 local terms energy: -171.606997 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -542.612941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612941 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -188.784 Base-Backbone interact. energy: -1.168 local terms energy: -187.800651 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -51.471 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -383.726144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.726144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.726144 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -102.615 Base-Backbone interact. energy: -2.014 local terms energy: -145.618295 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -12.146 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -234.989610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.989610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.989610 (E_RNA) where: Base-Base interactions energy: -79.400 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.648 local terms energy: -154.941042 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -3.167 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -220.653982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.653982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.653982 (E_RNA) where: Base-Base interactions energy: -103.167 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.102 local terms energy: -117.385162 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: 1.167 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -738.762283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.762283 (E_RNA) where: Base-Base interactions energy: -495.378 where: short stacking energy: -209.746 Base-Backbone interact. energy: -0.678 local terms energy: -242.706766 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -61.483 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -733.812874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.812874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.812874 (E_RNA) where: Base-Base interactions energy: -500.258 where: short stacking energy: -225.368 Base-Backbone interact. energy: -0.656 local terms energy: -232.898656 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -69.057 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -704.735176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.735176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.735176 (E_RNA) where: Base-Base interactions energy: -479.900 where: short stacking energy: -216.599 Base-Backbone interact. energy: 0.517 local terms energy: -225.351638 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -67.758 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -656.476539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.476539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.476539 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -201.660 Base-Backbone interact. energy: -1.634 local terms energy: -218.891793 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -57.199 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -595.402988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.402988 (E_RNA) where: Base-Base interactions energy: -385.520 where: short stacking energy: -188.295 Base-Backbone interact. energy: -0.359 local terms energy: -209.524152 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -57.890 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: 378 Temperature: 1.150000 Total energy: -553.917828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.917828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917828 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.757 local terms energy: -199.720027 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -531.867366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.867366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.867366 (E_RNA) where: Base-Base interactions energy: -343.319 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.507 local terms energy: -188.040945 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -42.290 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -396.815451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.815451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.815451 (E_RNA) where: Base-Base interactions energy: -234.960 where: short stacking energy: -110.400 Base-Backbone interact. energy: -1.175 local terms energy: -160.679962 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -16.835 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -235.765337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.765337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.765337 (E_RNA) where: Base-Base interactions energy: -109.629 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.128 local terms energy: -126.008813 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: 1.216 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -193.220567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.220567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.220567 (E_RNA) where: Base-Base interactions energy: -62.545 where: short stacking energy: -48.889 Base-Backbone interact. energy: -0.924 local terms energy: -129.751793 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: 9.115 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -747.408023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.408023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.408023 (E_RNA) where: Base-Base interactions energy: -516.773 where: short stacking energy: -227.005 Base-Backbone interact. energy: -0.477 local terms energy: -230.157973 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -61.153 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -731.590918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.590918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.590918 (E_RNA) where: Base-Base interactions energy: -494.214 where: short stacking energy: -204.068 Base-Backbone interact. energy: 0.838 local terms energy: -238.214781 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -62.974 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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -709.089760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.089760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.089760 (E_RNA) where: Base-Base interactions energy: -476.510 where: short stacking energy: -211.359 Base-Backbone interact. energy: -0.188 local terms energy: -232.391997 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -67.405 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -666.982195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.982195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.982195 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -203.751 Base-Backbone interact. energy: -2.497 local terms energy: -220.398609 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -55.130 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -635.238924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.238924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.238924 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -188.218 Base-Backbone interact. energy: -0.097 local terms energy: -219.566311 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -61.590 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: 379 Temperature: 1.150000 Total energy: -530.856734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856734 (E_RNA) where: Base-Base interactions energy: -342.330 where: short stacking energy: -165.610 Base-Backbone interact. energy: -1.053 local terms energy: -187.473959 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -514.953514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953514 (E_RNA) where: Base-Base interactions energy: -333.220 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.848 local terms energy: -180.886353 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -35.275 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -376.243426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.243426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.243426 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -120.525 Base-Backbone interact. energy: -1.330 local terms energy: -161.948932 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -13.344 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -234.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.896613 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -72.580 Base-Backbone interact. energy: 0.548 local terms energy: -119.673653 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: 0.921 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -221.290543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.290543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.290543 (E_RNA) where: Base-Base interactions energy: -102.014 where: short stacking energy: -65.355 Base-Backbone interact. energy: -1.839 local terms energy: -117.438164 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: 0.562 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -756.047072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.047072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.047072 (E_RNA) where: Base-Base interactions energy: -513.734 where: short stacking energy: -219.543 Base-Backbone interact. energy: -1.937 local terms energy: -240.375858 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -64.743 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -707.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.845009 (E_RNA) where: Base-Base interactions energy: -471.062 where: short stacking energy: -210.764 Base-Backbone interact. energy: -1.134 local terms energy: -235.648389 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -65.098 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -683.804492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.804492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.804492 (E_RNA) where: Base-Base interactions energy: -462.223 where: short stacking energy: -214.212 Base-Backbone interact. energy: -3.178 local terms energy: -218.403076 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -59.918 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -691.419948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.419948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.419948 (E_RNA) where: Base-Base interactions energy: -464.722 where: short stacking energy: -216.207 Base-Backbone interact. energy: -1.344 local terms energy: -225.354468 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -65.481 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -642.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.002594 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -191.751 Base-Backbone interact. energy: -1.509 local terms energy: -222.046283 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -56.620 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: 380 Temperature: 1.150000 Total energy: -539.873013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873013 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -160.433 Base-Backbone interact. energy: 1.066 local terms energy: -195.968477 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -520.166994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166994 (E_RNA) where: Base-Base interactions energy: -329.224 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.744 local terms energy: -190.199333 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -42.638 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -388.382595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.382595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.382595 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -125.599 Base-Backbone interact. energy: -1.400 local terms energy: -138.363771 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -17.784 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -230.429835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.429835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.429835 (E_RNA) where: Base-Base interactions energy: -89.448 where: short stacking energy: -79.647 Base-Backbone interact. energy: 4.232 local terms energy: -145.213975 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -204.550214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.550214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.550214 (E_RNA) where: Base-Base interactions energy: -61.703 where: short stacking energy: -60.190 Base-Backbone interact. energy: -0.009 local terms energy: -142.838113 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: 0.059 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -751.931737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.931737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.931737 (E_RNA) where: Base-Base interactions energy: -515.840 where: short stacking energy: -208.955 Base-Backbone interact. energy: 0.211 local terms energy: -236.302846 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -62.317 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -706.549043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.549043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.549043 (E_RNA) where: Base-Base interactions energy: -480.007 where: short stacking energy: -223.930 Base-Backbone interact. energy: -1.440 local terms energy: -225.102395 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -69.652 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -663.415435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.415435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.415435 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -195.354 Base-Backbone interact. energy: -1.920 local terms energy: -219.912536 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -705.823918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.823918 (E_RNA) where: Base-Base interactions energy: -480.997 where: short stacking energy: -222.250 Base-Backbone interact. energy: -0.812 local terms energy: -224.015488 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -64.555 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -647.051135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.051135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.051135 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -189.121 Base-Backbone interact. energy: 0.007 local terms energy: -208.419984 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -54.479 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: 381 Temperature: 1.150000 Total energy: -535.125393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125393 (E_RNA) where: Base-Base interactions energy: -336.705 where: short stacking energy: -161.402 Base-Backbone interact. energy: -1.168 local terms energy: -197.252270 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -523.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263569 (E_RNA) where: Base-Base interactions energy: -325.689 where: short stacking energy: -149.852 Base-Backbone interact. energy: -1.107 local terms energy: -196.467127 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -46.527 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -335.637498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.637498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.637498 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -91.439 Base-Backbone interact. energy: 1.929 local terms energy: -152.429237 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -5.195 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -217.476028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476028 (E_RNA) where: Base-Base interactions energy: -90.698 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.937 local terms energy: -125.841310 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -7.433 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -227.713867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.713867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.713867 (E_RNA) where: Base-Base interactions energy: -94.237 where: short stacking energy: -60.566 Base-Backbone interact. energy: -2.032 local terms energy: -131.445087 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -0.316 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -753.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.745330 (E_RNA) where: Base-Base interactions energy: -513.074 where: short stacking energy: -205.362 Base-Backbone interact. energy: -1.185 local terms energy: -239.485849 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -62.719 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -727.645363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.645363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.645363 (E_RNA) where: Base-Base interactions energy: -475.325 where: short stacking energy: -216.274 Base-Backbone interact. energy: -2.627 local terms energy: -249.693291 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -65.113 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -711.324436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.324436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.324436 (E_RNA) where: Base-Base interactions energy: -471.031 where: short stacking energy: -208.606 Base-Backbone interact. energy: -0.188 local terms energy: -240.105347 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -63.483 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -664.380541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.380541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.380541 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -198.820 Base-Backbone interact. energy: -2.757 local terms energy: -217.406877 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -60.707 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -618.447144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.447144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.447144 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -187.457 Base-Backbone interact. energy: -0.491 local terms energy: -204.437228 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -49.461 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: 382 Temperature: 1.150000 Total energy: -508.323844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.323844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.323844 (E_RNA) where: Base-Base interactions energy: -333.672 where: short stacking energy: -144.715 Base-Backbone interact. energy: 0.549 local terms energy: -175.201119 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -528.571494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571494 (E_RNA) where: Base-Base interactions energy: -343.093 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.565 local terms energy: -184.913080 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -40.311 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -340.073648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.073648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.073648 (E_RNA) where: Base-Base interactions energy: -198.875 where: short stacking energy: -95.292 Base-Backbone interact. energy: 0.855 local terms energy: -142.053545 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -3.064 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -208.668811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.668811 (E_RNA) where: Base-Base interactions energy: -106.398 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.619 local terms energy: -101.651441 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: 9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -197.240709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.240709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.240709 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.719 local terms energy: -126.663165 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: 5.372 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -745.595486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.595486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.595486 (E_RNA) where: Base-Base interactions energy: -497.873 where: short stacking energy: -216.560 Base-Backbone interact. energy: 1.535 local terms energy: -249.257551 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -66.596 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -728.412651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.412651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.412651 (E_RNA) where: Base-Base interactions energy: -496.660 where: short stacking energy: -208.913 Base-Backbone interact. energy: -1.167 local terms energy: -230.585774 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -710.124850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.124850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.124850 (E_RNA) where: Base-Base interactions energy: -474.647 where: short stacking energy: -209.250 Base-Backbone interact. energy: -0.862 local terms energy: -234.616304 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -69.413 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: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -636.357360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.357360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.357360 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -184.639 Base-Backbone interact. energy: 0.098 local terms energy: -206.963491 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -48.490 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -631.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.497499 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -191.573 Base-Backbone interact. energy: -1.421 local terms energy: -211.826814 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -55.035 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: 383 Temperature: 1.150000 Total energy: -517.560501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560501 (E_RNA) where: Base-Base interactions energy: -338.137 where: short stacking energy: -148.449 Base-Backbone interact. energy: -1.078 local terms energy: -178.345649 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -546.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.803815 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.263 local terms energy: -191.818466 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -40.632 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -338.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.334654 (E_RNA) where: Base-Base interactions energy: -170.592 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.076 local terms energy: -167.666887 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -10.943 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -215.581787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.581787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.581787 (E_RNA) where: Base-Base interactions energy: -79.907 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.101 local terms energy: -135.573821 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -213.528799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.528799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.528799 (E_RNA) where: Base-Base interactions energy: -86.560 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.913 local terms energy: -126.056497 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: 4.997 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -746.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.172495 (E_RNA) where: Base-Base interactions energy: -513.129 where: short stacking energy: -202.744 Base-Backbone interact. energy: -1.180 local terms energy: -231.863469 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -60.891 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -708.913652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.913652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.913652 (E_RNA) where: Base-Base interactions energy: -468.660 where: short stacking energy: -219.591 Base-Backbone interact. energy: 1.313 local terms energy: -241.567070 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -61.972 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: 384 Temperature: 1.000000 Total energy: -694.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.121325 (E_RNA) where: Base-Base interactions energy: -468.580 where: short stacking energy: -211.478 Base-Backbone interact. energy: -1.003 local terms energy: -224.538613 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -64.536 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -654.462389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.462389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.462389 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -180.653 Base-Backbone interact. energy: -0.751 local terms energy: -213.058007 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.111 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -639.758731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.758731 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -180.529 Base-Backbone interact. energy: -0.794 local terms energy: -212.548334 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -59.738 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: 384 Temperature: 1.150000 Total energy: -541.790675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.790675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790675 (E_RNA) where: Base-Base interactions energy: -337.166 where: short stacking energy: -152.887 Base-Backbone interact. energy: -2.784 local terms energy: -201.840853 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -525.464157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464157 (E_RNA) where: Base-Base interactions energy: -341.425 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.855 local terms energy: -183.184529 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -40.886 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: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -367.527706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.527706 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.582 local terms energy: -133.782298 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -9.909 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -222.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.597603 (E_RNA) where: Base-Base interactions energy: -101.754 where: short stacking energy: -89.012 Base-Backbone interact. energy: 1.006 local terms energy: -121.849586 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -211.991613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.991613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.991613 (E_RNA) where: Base-Base interactions energy: -70.786 where: short stacking energy: -63.005 Base-Backbone interact. energy: 0.090 local terms energy: -141.295452 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -6.834 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -741.871069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.871069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.871069 (E_RNA) where: Base-Base interactions energy: -498.322 where: short stacking energy: -219.740 Base-Backbone interact. energy: -1.726 local terms energy: -241.822897 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -64.788 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -716.277571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.277571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.277571 (E_RNA) where: Base-Base interactions energy: -488.999 where: short stacking energy: -191.377 Base-Backbone interact. energy: 1.236 local terms energy: -228.514482 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -52.256 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -699.237015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.237015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.237015 (E_RNA) where: Base-Base interactions energy: -455.601 where: short stacking energy: -213.791 Base-Backbone interact. energy: 0.082 local terms energy: -243.718721 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -67.413 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: 385 Temperature: 1.050000 Total energy: -650.638927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.638927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.638927 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -190.094 Base-Backbone interact. energy: 1.907 local terms energy: -213.592955 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -638.505768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.505768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.505768 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -191.253 Base-Backbone interact. energy: -1.553 local terms energy: -201.824489 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.636 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -588.552487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552487 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -173.113 Base-Backbone interact. energy: -1.089 local terms energy: -209.117190 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -52.711 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -493.108310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.108310 (E_RNA) where: Base-Base interactions energy: -317.859 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.940 local terms energy: -174.309126 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -29.887 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -387.818010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818010 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.972 local terms energy: -135.792147 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -20.895 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -207.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.868421 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -68.272 Base-Backbone interact. energy: 1.317 local terms energy: -132.085020 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -201.271898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.271898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.271898 (E_RNA) where: Base-Base interactions energy: -64.988 where: short stacking energy: -62.985 Base-Backbone interact. energy: -1.218 local terms energy: -135.065850 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: 4.088 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -730.110872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.110872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.110872 (E_RNA) where: Base-Base interactions energy: -488.949 where: short stacking energy: -211.526 Base-Backbone interact. energy: 0.298 local terms energy: -241.459783 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -67.547 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -743.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.464981 (E_RNA) where: Base-Base interactions energy: -512.260 where: short stacking energy: -207.923 Base-Backbone interact. energy: -1.133 local terms energy: -230.071719 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -62.114 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -690.471136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.471136 (E_RNA) where: Base-Base interactions energy: -474.484 where: short stacking energy: -201.497 Base-Backbone interact. energy: -1.144 local terms energy: -214.842930 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -60.375 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: 386 Temperature: 1.050000 Total energy: -657.697657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.697657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.697657 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -178.234 Base-Backbone interact. energy: -0.965 local terms energy: -214.953836 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -647.913952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.913952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.913952 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -185.050 Base-Backbone interact. energy: -1.670 local terms energy: -221.802623 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -56.128 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -552.109921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.109921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109921 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.734 local terms energy: -193.400131 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -42.650 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -510.681025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.681025 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.060 local terms energy: -180.587006 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -30.292 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -376.536793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536793 (E_RNA) where: Base-Base interactions energy: -210.680 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.373 local terms energy: -165.483869 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -10.186 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -227.008836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.008836 (E_RNA) where: Base-Base interactions energy: -93.750 where: short stacking energy: -72.080 Base-Backbone interact. energy: -2.219 local terms energy: -131.039750 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -8.959 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -195.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.182814 (E_RNA) where: Base-Base interactions energy: -68.770 where: short stacking energy: -51.136 Base-Backbone interact. energy: -0.837 local terms energy: -125.575886 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -0.374 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -726.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.766936 (E_RNA) where: Base-Base interactions energy: -480.958 where: short stacking energy: -220.758 Base-Backbone interact. energy: -1.222 local terms energy: -244.587426 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -66.899 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -717.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.505585 (E_RNA) where: Base-Base interactions energy: -481.447 where: short stacking energy: -242.229 Base-Backbone interact. energy: -0.790 local terms energy: -235.268627 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -67.989 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -731.830028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.830028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.830028 (E_RNA) where: Base-Base interactions energy: -486.751 where: short stacking energy: -216.205 Base-Backbone interact. energy: -0.162 local terms energy: -244.917282 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -66.157 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: 387 Temperature: 1.050000 Total energy: -665.124422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.124422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.124422 (E_RNA) where: Base-Base interactions energy: -453.504 where: short stacking energy: -185.664 Base-Backbone interact. energy: -1.807 local terms energy: -209.813032 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -635.387531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.387531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.387531 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -184.532 Base-Backbone interact. energy: -0.349 local terms energy: -204.599665 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -48.488 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: 387 Temperature: 1.150000 Total energy: -575.008872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008872 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -161.383 Base-Backbone interact. energy: -1.098 local terms energy: -194.398067 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -508.883225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.883225 (E_RNA) where: Base-Base interactions energy: -324.816 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.294 local terms energy: -183.772454 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -37.495 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: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -439.336083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.336083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.336083 (E_RNA) where: Base-Base interactions energy: -284.643 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.058 local terms energy: -154.634901 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -18.908 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -216.256850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.256850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.256850 (E_RNA) where: Base-Base interactions energy: -82.977 where: short stacking energy: -72.408 Base-Backbone interact. energy: 0.622 local terms energy: -133.901837 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: 1.862 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -204.358817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.358817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.358817 (E_RNA) where: Base-Base interactions energy: -76.540 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.045 local terms energy: -127.774132 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: 6.633 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -750.421535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.421535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.421535 (E_RNA) where: Base-Base interactions energy: -495.657 where: short stacking energy: -230.708 Base-Backbone interact. energy: -4.543 local terms energy: -250.221674 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -72.543 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -734.483520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.483520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.483520 (E_RNA) where: Base-Base interactions energy: -493.760 where: short stacking energy: -242.811 Base-Backbone interact. energy: -0.796 local terms energy: -239.927753 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -67.513 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -720.726882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.726882 (E_RNA) where: Base-Base interactions energy: -492.262 where: short stacking energy: -212.480 Base-Backbone interact. energy: -0.131 local terms energy: -228.333715 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -64.863 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: 388 Temperature: 1.050000 Total energy: -634.634020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.634020 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -185.976 Base-Backbone interact. energy: -1.602 local terms energy: -196.303985 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -637.446325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.446325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.446325 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -185.746 Base-Backbone interact. energy: 0.101 local terms energy: -195.239563 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.785 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: 388 Temperature: 1.150000 Total energy: -576.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151896 (E_RNA) where: Base-Base interactions energy: -364.816 where: short stacking energy: -162.310 Base-Backbone interact. energy: 0.348 local terms energy: -211.683891 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -46.746 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -494.194244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.194244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.194244 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -132.342 Base-Backbone interact. energy: -1.504 local terms energy: -181.144505 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -26.125 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -489.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.788666 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.291 local terms energy: -183.663816 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -36.247 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -207.472874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.472874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.472874 (E_RNA) where: Base-Base interactions energy: -74.579 where: short stacking energy: -67.616 Base-Backbone interact. energy: -1.339 local terms energy: -131.555262 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -9.969 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -210.010588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.010588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010588 (E_RNA) where: Base-Base interactions energy: -70.773 where: short stacking energy: -51.439 Base-Backbone interact. energy: 1.380 local terms energy: -140.617866 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: 5.835 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -753.244501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.244501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.244501 (E_RNA) where: Base-Base interactions energy: -505.994 where: short stacking energy: -235.676 Base-Backbone interact. energy: -2.492 local terms energy: -244.758759 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -69.522 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -748.925639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.925639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.925639 (E_RNA) where: Base-Base interactions energy: -508.434 where: short stacking energy: -224.148 Base-Backbone interact. energy: -0.503 local terms energy: -239.988758 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -66.116 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -719.542310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.542310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.542310 (E_RNA) where: Base-Base interactions energy: -491.726 where: short stacking energy: -239.937 Base-Backbone interact. energy: 2.143 local terms energy: -229.959495 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -65.551 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -661.276767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.276767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.276767 (E_RNA) where: Base-Base interactions energy: -456.642 where: short stacking energy: -193.613 Base-Backbone interact. energy: -2.733 local terms energy: -201.902049 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.288 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -624.875892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.875892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.875892 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -169.000 Base-Backbone interact. energy: -2.373 local terms energy: -200.141087 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -42.640 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: 389 Temperature: 1.150000 Total energy: -568.911566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911566 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -176.826 Base-Backbone interact. energy: -1.023 local terms energy: -193.006861 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -45.193 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -524.002504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002504 (E_RNA) where: Base-Base interactions energy: -334.573 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.479 local terms energy: -188.950553 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -39.295 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -474.671334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.671334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671334 (E_RNA) where: Base-Base interactions energy: -307.675 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.419 local terms energy: -166.577747 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.015 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -240.223984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.223984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.223984 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.367 local terms energy: -145.438952 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -9.516 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -241.234983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.234983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.234983 (E_RNA) where: Base-Base interactions energy: -98.534 where: short stacking energy: -70.686 Base-Backbone interact. energy: -1.970 local terms energy: -140.730568 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: 3.440 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -763.079707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.079707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.079707 (E_RNA) where: Base-Base interactions energy: -510.457 where: short stacking energy: -229.804 Base-Backbone interact. energy: -1.405 local terms energy: -251.217352 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -65.845 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -737.629177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.629177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.629177 (E_RNA) where: Base-Base interactions energy: -511.414 where: short stacking energy: -219.011 Base-Backbone interact. energy: -0.207 local terms energy: -226.008304 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -58.878 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -707.899494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.899494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.899494 (E_RNA) where: Base-Base interactions energy: -481.513 where: short stacking energy: -203.140 Base-Backbone interact. energy: 0.669 local terms energy: -227.055435 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -56.914 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -670.041484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.041484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.041484 (E_RNA) where: Base-Base interactions energy: -473.642 where: short stacking energy: -189.950 Base-Backbone interact. energy: -2.691 local terms energy: -193.708698 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -48.148 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -609.047991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.047991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047991 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -151.427 Base-Backbone interact. energy: 2.383 local terms energy: -194.241454 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -36.990 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: 390 Temperature: 1.150000 Total energy: -550.331389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331389 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -153.589 Base-Backbone interact. energy: -2.151 local terms energy: -190.293293 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -37.395 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -539.125683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.125683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125683 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.772 local terms energy: -192.204128 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -41.852 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -497.164646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.164646 (E_RNA) where: Base-Base interactions energy: -324.984 where: short stacking energy: -152.696 Base-Backbone interact. energy: -1.265 local terms energy: -170.915773 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -34.866 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -235.814673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.814673 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -46.015 Base-Backbone interact. energy: -1.195 local terms energy: -154.431590 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -242.513014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.513014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.513014 (E_RNA) where: Base-Base interactions energy: -107.517 where: short stacking energy: -71.641 Base-Backbone interact. energy: 0.494 local terms energy: -135.490095 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -3.785 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -757.258767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.258767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.258767 (E_RNA) where: Base-Base interactions energy: -511.093 where: short stacking energy: -241.295 Base-Backbone interact. energy: -1.249 local terms energy: -244.916575 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -69.257 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -741.718909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.718909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.718909 (E_RNA) where: Base-Base interactions energy: -513.887 where: short stacking energy: -217.610 Base-Backbone interact. energy: 0.546 local terms energy: -228.377645 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -60.123 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -710.347982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.347982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.347982 (E_RNA) where: Base-Base interactions energy: -477.400 where: short stacking energy: -212.801 Base-Backbone interact. energy: -2.091 local terms energy: -230.857070 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -59.534 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -637.416103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.416103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.416103 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -179.071 Base-Backbone interact. energy: -1.195 local terms energy: -203.009421 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.274 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -588.409134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409134 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -161.531 Base-Backbone interact. energy: -1.601 local terms energy: -169.879696 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -34.104 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: 391 Temperature: 1.150000 Total energy: -537.090577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090577 (E_RNA) where: Base-Base interactions energy: -347.014 where: short stacking energy: -154.880 Base-Backbone interact. energy: -1.854 local terms energy: -188.222817 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -38.879 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -541.633599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633599 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -148.568 Base-Backbone interact. energy: 0.384 local terms energy: -173.185773 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -28.241 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -506.128608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.128608 (E_RNA) where: Base-Base interactions energy: -316.576 where: short stacking energy: -150.332 Base-Backbone interact. energy: 0.109 local terms energy: -189.660871 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -38.071 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: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -206.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.713013 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -75.365 Base-Backbone interact. energy: 0.693 local terms energy: -126.728663 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -228.995932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.995932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.995932 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -63.289 Base-Backbone interact. energy: -3.572 local terms energy: -126.796452 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 2.128 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -752.911913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.911913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.911913 (E_RNA) where: Base-Base interactions energy: -510.768 where: short stacking energy: -232.322 Base-Backbone interact. energy: -0.313 local terms energy: -241.831081 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -64.710 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -743.973152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.973152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.973152 (E_RNA) where: Base-Base interactions energy: -492.475 where: short stacking energy: -216.783 Base-Backbone interact. energy: -0.261 local terms energy: -251.237266 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -67.006 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -692.146302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.146302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.146302 (E_RNA) where: Base-Base interactions energy: -473.614 where: short stacking energy: -210.773 Base-Backbone interact. energy: -0.888 local terms energy: -217.644052 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -59.514 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -715.396629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.396629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.396629 (E_RNA) where: Base-Base interactions energy: -491.737 where: short stacking energy: -210.293 Base-Backbone interact. energy: -1.198 local terms energy: -222.462249 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -62.309 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -553.600670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600670 (E_RNA) where: Base-Base interactions energy: -348.354 where: short stacking energy: -186.083 Base-Backbone interact. energy: 0.512 local terms energy: -205.757859 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -579.919628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.919628 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -153.495 Base-Backbone interact. energy: -1.346 local terms energy: -196.260411 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -498.680496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.680496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.680496 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -157.447 Base-Backbone interact. energy: -1.205 local terms energy: -188.530844 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -42.529 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -484.208772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208772 (E_RNA) where: Base-Base interactions energy: -330.022 where: short stacking energy: -136.160 Base-Backbone interact. energy: -2.221 local terms energy: -151.966033 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -29.039 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -267.928903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.928903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.928903 (E_RNA) where: Base-Base interactions energy: -128.623 where: short stacking energy: -94.384 Base-Backbone interact. energy: 0.540 local terms energy: -139.846144 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -12.841 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -209.534660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.534660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.534660 (E_RNA) where: Base-Base interactions energy: -81.154 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.553 local terms energy: -127.827187 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: 2.585 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -735.820157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.820157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.820157 (E_RNA) where: Base-Base interactions energy: -497.630 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.586 local terms energy: -237.603981 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -69.417 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -742.712901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.712901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.712901 (E_RNA) where: Base-Base interactions energy: -501.092 where: short stacking energy: -226.690 Base-Backbone interact. energy: -2.188 local terms energy: -239.432946 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -68.047 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -713.828125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.828125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.828125 (E_RNA) where: Base-Base interactions energy: -484.341 where: short stacking energy: -215.010 Base-Backbone interact. energy: -1.174 local terms energy: -228.314038 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -61.870 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -697.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.033091 (E_RNA) where: Base-Base interactions energy: -480.995 where: short stacking energy: -195.698 Base-Backbone interact. energy: -1.324 local terms energy: -214.714190 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -57.259 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -536.539133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.539133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.539133 (E_RNA) where: Base-Base interactions energy: -335.975 where: short stacking energy: -154.173 Base-Backbone interact. energy: -1.558 local terms energy: -199.006057 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -35.556 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -581.739177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739177 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -182.621 Base-Backbone interact. energy: -1.051 local terms energy: -183.824286 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -531.387877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.387877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387877 (E_RNA) where: Base-Base interactions energy: -334.014 where: short stacking energy: -156.225 Base-Backbone interact. energy: 0.981 local terms energy: -198.354437 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -47.712 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -401.248373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.248373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.248373 (E_RNA) where: Base-Base interactions energy: -246.985 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.934 local terms energy: -153.329550 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -23.842 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -277.271450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.271450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.271450 (E_RNA) where: Base-Base interactions energy: -140.733 where: short stacking energy: -87.991 Base-Backbone interact. energy: 2.253 local terms energy: -138.791523 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -18.067 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -215.066290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.066290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.066290 (E_RNA) where: Base-Base interactions energy: -91.228 where: short stacking energy: -71.834 Base-Backbone interact. energy: -1.654 local terms energy: -122.184371 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: 4.261 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -766.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.858604 (E_RNA) where: Base-Base interactions energy: -527.909 where: short stacking energy: -214.501 Base-Backbone interact. energy: -1.918 local terms energy: -237.032572 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -69.763 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -729.550967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.550967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.550967 (E_RNA) where: Base-Base interactions energy: -489.796 where: short stacking energy: -214.309 Base-Backbone interact. energy: -0.414 local terms energy: -239.341109 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -67.653 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -719.653272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.653272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.653272 (E_RNA) where: Base-Base interactions energy: -490.202 where: short stacking energy: -212.245 Base-Backbone interact. energy: 1.075 local terms energy: -230.525846 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -57.012 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -691.710024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.710024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.710024 (E_RNA) where: Base-Base interactions energy: -475.153 where: short stacking energy: -200.166 Base-Backbone interact. energy: -1.623 local terms energy: -214.934459 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -55.646 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -561.299470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299470 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -163.934 Base-Backbone interact. energy: 1.154 local terms energy: -197.413161 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -38.834 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -594.959953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959953 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.833 local terms energy: -200.620200 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -523.733236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733236 (E_RNA) where: Base-Base interactions energy: -336.124 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.987 local terms energy: -186.622563 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -37.446 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -394.252103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.252103 (E_RNA) where: Base-Base interactions energy: -217.375 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.298 local terms energy: -176.579585 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -27.659 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -316.821371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.821371 (E_RNA) where: Base-Base interactions energy: -147.716 where: short stacking energy: -103.257 Base-Backbone interact. energy: -0.940 local terms energy: -168.164854 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -18.650 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -203.268995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.268995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.268995 (E_RNA) where: Base-Base interactions energy: -99.628 where: short stacking energy: -69.651 Base-Backbone interact. energy: 0.448 local terms energy: -104.089122 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: 4.860 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -763.168133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.168133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.168133 (E_RNA) where: Base-Base interactions energy: -520.934 where: short stacking energy: -220.743 Base-Backbone interact. energy: -0.909 local terms energy: -241.324629 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -66.206 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -743.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.261213 (E_RNA) where: Base-Base interactions energy: -511.655 where: short stacking energy: -211.522 Base-Backbone interact. energy: -1.494 local terms energy: -230.111998 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -58.524 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: 395 Temperature: 1.000000 Total energy: -701.971826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.971826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.971826 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -220.610 Base-Backbone interact. energy: 1.790 local terms energy: -231.643271 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -64.499 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -695.611337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.611337 (E_RNA) where: Base-Base interactions energy: -477.551 where: short stacking energy: -209.731 Base-Backbone interact. energy: 0.306 local terms energy: -218.365564 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -64.962 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -612.917660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.917660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.917660 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -174.139 Base-Backbone interact. energy: -1.720 local terms energy: -215.652122 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -47.808 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -607.565141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565141 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.494 local terms energy: -199.182376 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -550.531155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531155 (E_RNA) where: Base-Base interactions energy: -340.392 where: short stacking energy: -165.908 Base-Backbone interact. energy: 1.726 local terms energy: -211.865361 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -49.203 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -417.189496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.189496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.189496 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.783 local terms energy: -165.059932 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -24.687 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -262.964993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.964993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.964993 (E_RNA) where: Base-Base interactions energy: -119.235 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.175 local terms energy: -143.555157 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -11.097 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -198.363052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.363052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.363052 (E_RNA) where: Base-Base interactions energy: -51.268 where: short stacking energy: -46.364 Base-Backbone interact. energy: -0.756 local terms energy: -146.338743 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: 6.610 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -767.268390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.268390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.268390 (E_RNA) where: Base-Base interactions energy: -523.376 where: short stacking energy: -227.666 Base-Backbone interact. energy: -3.006 local terms energy: -240.886129 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -64.686 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -749.616575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.616575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.616575 (E_RNA) where: Base-Base interactions energy: -519.114 where: short stacking energy: -225.903 Base-Backbone interact. energy: -1.387 local terms energy: -229.115575 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -62.582 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: 396 Temperature: 1.000000 Total energy: -708.874931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.874931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.874931 (E_RNA) where: Base-Base interactions energy: -484.751 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.281 local terms energy: -223.842370 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -54.017 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -657.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.845290 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -206.000 Base-Backbone interact. energy: -1.798 local terms energy: -220.274798 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -60.043 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -614.601467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.601467 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -177.604 Base-Backbone interact. energy: -2.181 local terms energy: -207.725201 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -52.645 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: 396 Temperature: 1.150000 Total energy: -560.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294941 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -168.053 Base-Backbone interact. energy: 2.346 local terms energy: -195.018749 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -529.491191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491191 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.083 local terms energy: -176.124093 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.047 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -357.254166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.254166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254166 (E_RNA) where: Base-Base interactions energy: -207.987 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.535 local terms energy: -148.732065 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -20.264 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -218.438415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.438415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.438415 (E_RNA) where: Base-Base interactions energy: -82.758 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.941 local terms energy: -134.739735 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -230.023709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.023709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.023709 (E_RNA) where: Base-Base interactions energy: -103.683 where: short stacking energy: -60.583 Base-Backbone interact. energy: 1.498 local terms energy: -127.838532 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: 6.341 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -765.093375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.093375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.093375 (E_RNA) where: Base-Base interactions energy: -535.034 where: short stacking energy: -228.937 Base-Backbone interact. energy: 0.955 local terms energy: -231.014751 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -64.142 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -721.529228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.529228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.529228 (E_RNA) where: Base-Base interactions energy: -491.312 where: short stacking energy: -226.969 Base-Backbone interact. energy: -0.845 local terms energy: -229.371980 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -67.398 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -741.509184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.509184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.509184 (E_RNA) where: Base-Base interactions energy: -509.656 where: short stacking energy: -215.166 Base-Backbone interact. energy: -0.843 local terms energy: -231.010009 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -65.245 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -681.824871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.824871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.824871 (E_RNA) where: Base-Base interactions energy: -469.524 where: short stacking energy: -204.956 Base-Backbone interact. energy: -1.406 local terms energy: -210.894430 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -57.196 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -659.990897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.990897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.990897 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -191.111 Base-Backbone interact. energy: -0.579 local terms energy: -215.627563 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -53.682 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.339662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339662 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.530 local terms energy: -195.384255 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -44.622 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -523.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.285297 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -150.245 Base-Backbone interact. energy: -2.433 local terms energy: -181.574915 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -38.760 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -332.499579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.499579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.499579 (E_RNA) where: Base-Base interactions energy: -178.526 where: short stacking energy: -91.030 Base-Backbone interact. energy: -0.823 local terms energy: -153.151287 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -14.339 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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -221.629658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.629658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.629658 (E_RNA) where: Base-Base interactions energy: -81.251 where: short stacking energy: -61.228 Base-Backbone interact. energy: -1.382 local terms energy: -138.996963 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -194.038229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.038229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.038229 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -52.818 Base-Backbone interact. energy: -0.705 local terms energy: -125.899062 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: 6.096 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -766.254003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.254003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.254003 (E_RNA) where: Base-Base interactions energy: -517.139 where: short stacking energy: -228.610 Base-Backbone interact. energy: -1.132 local terms energy: -247.982503 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -64.111 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -729.925292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.925292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.925292 (E_RNA) where: Base-Base interactions energy: -475.304 where: short stacking energy: -225.771 Base-Backbone interact. energy: -0.557 local terms energy: -254.064079 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -72.240 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -732.349438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.349438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.349438 (E_RNA) where: Base-Base interactions energy: -490.052 where: short stacking energy: -204.471 Base-Backbone interact. energy: -0.125 local terms energy: -242.172861 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -65.703 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -679.778289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.778289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.778289 (E_RNA) where: Base-Base interactions energy: -456.075 where: short stacking energy: -203.936 Base-Backbone interact. energy: -0.522 local terms energy: -223.181222 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -54.540 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -632.715203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.715203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.715203 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -190.006 Base-Backbone interact. energy: -1.748 local terms energy: -213.540917 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -51.948 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -554.261221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.261221 (E_RNA) where: Base-Base interactions energy: -363.705 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.529 local terms energy: -190.027981 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -37.613 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -513.184925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184925 (E_RNA) where: Base-Base interactions energy: -331.911 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.303 local terms energy: -180.970748 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -34.016 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -304.276245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.276245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.276245 (E_RNA) where: Base-Base interactions energy: -156.352 where: short stacking energy: -102.402 Base-Backbone interact. energy: 4.362 local terms energy: -152.285811 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -13.735 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -231.899000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.899000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.899000 (E_RNA) where: Base-Base interactions energy: -102.192 where: short stacking energy: -60.408 Base-Backbone interact. energy: 6.664 local terms energy: -136.371279 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: 6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -233.037243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.037243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.037243 (E_RNA) where: Base-Base interactions energy: -111.863 where: short stacking energy: -68.158 Base-Backbone interact. energy: 1.447 local terms energy: -122.621118 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: 5.507 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -755.009940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.009940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.009940 (E_RNA) where: Base-Base interactions energy: -505.902 where: short stacking energy: -213.383 Base-Backbone interact. energy: -0.794 local terms energy: -248.314277 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -60.979 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -757.220195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.220195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.220195 (E_RNA) where: Base-Base interactions energy: -521.592 where: short stacking energy: -223.035 Base-Backbone interact. energy: -0.407 local terms energy: -235.221400 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -65.756 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: 399 Temperature: 1.000000 Total energy: -721.812186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.812186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.812186 (E_RNA) where: Base-Base interactions energy: -478.799 where: short stacking energy: -223.405 Base-Backbone interact. energy: -1.235 local terms energy: -241.778270 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -72.736 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -692.788880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.788880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.788880 (E_RNA) where: Base-Base interactions energy: -483.118 where: short stacking energy: -206.877 Base-Backbone interact. energy: -0.401 local terms energy: -209.269751 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -57.460 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -631.339098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.339098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339098 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -170.978 Base-Backbone interact. energy: -2.372 local terms energy: -215.319816 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -48.274 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: 399 Temperature: 1.150000 Total energy: -527.419708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419708 (E_RNA) where: Base-Base interactions energy: -340.813 where: short stacking energy: -157.059 Base-Backbone interact. energy: -2.366 local terms energy: -184.241140 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -527.974851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974851 (E_RNA) where: Base-Base interactions energy: -351.493 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.669 local terms energy: -175.813473 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -44.719 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -352.713099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.713099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.713099 (E_RNA) where: Base-Base interactions energy: -185.641 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.814 local terms energy: -166.258085 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -21.464 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -268.616577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.616577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.616577 (E_RNA) where: Base-Base interactions energy: -133.701 where: short stacking energy: -77.464 Base-Backbone interact. energy: 2.993 local terms energy: -137.909258 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -193.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069423 (E_RNA) where: Base-Base interactions energy: -75.261 where: short stacking energy: -55.086 Base-Backbone interact. energy: 1.861 local terms energy: -119.669328 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: 9.436 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -768.053443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.053443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.053443 (E_RNA) where: Base-Base interactions energy: -530.407 where: short stacking energy: -228.404 Base-Backbone interact. energy: -0.770 local terms energy: -236.876846 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -67.369 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -738.773413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.773413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.773413 (E_RNA) where: Base-Base interactions energy: -501.952 where: short stacking energy: -208.386 Base-Backbone interact. energy: -1.280 local terms energy: -235.541407 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -60.064 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -711.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.244127 (E_RNA) where: Base-Base interactions energy: -496.520 where: short stacking energy: -203.732 Base-Backbone interact. energy: -1.072 local terms energy: -213.651909 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -55.313 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: 400 Temperature: 1.050000 Total energy: -696.175282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.175282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.175282 (E_RNA) where: Base-Base interactions energy: -462.657 where: short stacking energy: -204.894 Base-Backbone interact. energy: -0.405 local terms energy: -233.113623 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -64.756 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -580.923830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923830 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -162.199 Base-Backbone interact. energy: -2.015 local terms energy: -202.513185 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -43.666 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: 400 Temperature: 1.150000 Total energy: -529.859025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.859025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859025 (E_RNA) where: Base-Base interactions energy: -345.507 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.523 local terms energy: -183.829241 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -515.725074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.725074 (E_RNA) where: Base-Base interactions energy: -323.954 where: short stacking energy: -152.735 Base-Backbone interact. energy: 0.481 local terms energy: -192.251921 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -36.258 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -352.737491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.737491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.737491 (E_RNA) where: Base-Base interactions energy: -201.554 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.097 local terms energy: -151.087268 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -9.738 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -272.545580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.545580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.545580 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.517 local terms energy: -136.201919 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -207.528240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.528240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.528240 (E_RNA) where: Base-Base interactions energy: -77.375 where: short stacking energy: -64.975 Base-Backbone interact. energy: 0.615 local terms energy: -130.768250 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -2.514 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -767.049776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.049776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.049776 (E_RNA) where: Base-Base interactions energy: -521.486 where: short stacking energy: -222.713 Base-Backbone interact. energy: -0.679 local terms energy: -244.885115 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -67.704 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -746.609973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.609973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.609973 (E_RNA) where: Base-Base interactions energy: -510.727 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.385 local terms energy: -235.497105 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -63.230 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -710.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.787418 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -219.070 Base-Backbone interact. energy: -0.988 local terms energy: -236.070650 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -63.600 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: 401 Temperature: 1.050000 Total energy: -685.568772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.568772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.568772 (E_RNA) where: Base-Base interactions energy: -470.573 where: short stacking energy: -215.663 Base-Backbone interact. energy: 0.374 local terms energy: -215.369053 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -59.274 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -599.124121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124121 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -166.023 Base-Backbone interact. energy: -1.882 local terms energy: -202.149846 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -45.961 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -568.309483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309483 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -171.058 Base-Backbone interact. energy: 0.745 local terms energy: -202.564337 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.867 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -456.842879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.842879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.842879 (E_RNA) where: Base-Base interactions energy: -277.332 where: short stacking energy: -125.126 Base-Backbone interact. energy: 0.514 local terms energy: -180.025375 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -32.803 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -273.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.933779 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -96.877 Base-Backbone interact. energy: 1.700 local terms energy: -138.325405 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -14.512 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -309.646651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.646651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.646651 (E_RNA) where: Base-Base interactions energy: -167.585 where: short stacking energy: -90.674 Base-Backbone interact. energy: 0.964 local terms energy: -143.026119 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -200.809848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.809848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.809848 (E_RNA) where: Base-Base interactions energy: -69.826 where: short stacking energy: -65.030 Base-Backbone interact. energy: 0.424 local terms energy: -131.407494 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -0.167 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -773.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.721059 (E_RNA) where: Base-Base interactions energy: -521.994 where: short stacking energy: -221.110 Base-Backbone interact. energy: -0.821 local terms energy: -250.905234 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -69.097 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -745.989298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.989298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.989298 (E_RNA) where: Base-Base interactions energy: -517.906 where: short stacking energy: -230.142 Base-Backbone interact. energy: -1.380 local terms energy: -226.703270 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -66.248 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -724.600138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.600138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.600138 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -216.526 Base-Backbone interact. energy: -1.052 local terms energy: -229.685652 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -66.713 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: 402 Temperature: 1.050000 Total energy: -705.844311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.844311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.844311 (E_RNA) where: Base-Base interactions energy: -469.189 where: short stacking energy: -212.975 Base-Backbone interact. energy: 1.032 local terms energy: -237.686956 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -65.641 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -616.186544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.186544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.186544 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -186.003 Base-Backbone interact. energy: -0.611 local terms energy: -217.953557 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -56.610 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -563.620889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620889 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.477 local terms energy: -187.705310 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -40.676 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -490.272091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.272091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272091 (E_RNA) where: Base-Base interactions energy: -314.552 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.695 local terms energy: -175.025003 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -32.837 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -296.918826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.918826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.918826 (E_RNA) where: Base-Base interactions energy: -161.637 where: short stacking energy: -82.229 Base-Backbone interact. energy: 2.063 local terms energy: -137.344261 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -5.220 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -217.792406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.792406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.792406 (E_RNA) where: Base-Base interactions energy: -97.212 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.166 local terms energy: -120.414554 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: 11.481 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: 402 Temperature: 1.350000 Total energy: -298.023701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.023701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.023701 (E_RNA) where: Base-Base interactions energy: -159.634 where: short stacking energy: -74.529 Base-Backbone interact. energy: -0.772 local terms energy: -137.618399 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: 0.404 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -770.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.794233 (E_RNA) where: Base-Base interactions energy: -531.323 where: short stacking energy: -223.465 Base-Backbone interact. energy: 0.267 local terms energy: -239.738161 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -63.574 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -731.446669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.446669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.446669 (E_RNA) where: Base-Base interactions energy: -501.751 where: short stacking energy: -223.153 Base-Backbone interact. energy: 0.376 local terms energy: -230.071700 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -63.162 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -738.073223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.073223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.073223 (E_RNA) where: Base-Base interactions energy: -520.014 where: short stacking energy: -200.003 Base-Backbone interact. energy: -1.056 local terms energy: -217.003633 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -54.651 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: 403 Temperature: 1.050000 Total energy: -682.898793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.898793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.898793 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -206.267 Base-Backbone interact. energy: -1.234 local terms energy: -245.259432 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -63.941 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -619.247129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.247129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.247129 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -183.478 Base-Backbone interact. energy: -1.704 local terms energy: -232.180911 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -58.704 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -575.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457160 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.984 local terms energy: -191.944032 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -53.510 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -494.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161872 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.709 local terms energy: -181.129059 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -29.114 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -283.158565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.158565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.158565 (E_RNA) where: Base-Base interactions energy: -120.851 where: short stacking energy: -70.074 Base-Backbone interact. energy: -2.746 local terms energy: -159.562309 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -10.985 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -245.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.817333 (E_RNA) where: Base-Base interactions energy: -113.478 where: short stacking energy: -96.778 Base-Backbone interact. energy: 5.535 local terms energy: -137.874681 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: 0.754 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: 403 Temperature: 1.350000 Total energy: -302.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.425784 (E_RNA) where: Base-Base interactions energy: -167.179 where: short stacking energy: -71.774 Base-Backbone interact. energy: 0.573 local terms energy: -135.819478 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -1.482 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: 404 Temperature: 0.900000 Total energy: -768.927103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.927103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.927103 (E_RNA) where: Base-Base interactions energy: -535.527 where: short stacking energy: -241.451 Base-Backbone interact. energy: -1.545 local terms energy: -231.855595 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -67.012 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -745.592078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.592078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.592078 (E_RNA) where: Base-Base interactions energy: -504.127 where: short stacking energy: -205.730 Base-Backbone interact. energy: -0.853 local terms energy: -240.612044 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -65.502 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -725.415273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.415273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.415273 (E_RNA) where: Base-Base interactions energy: -497.676 where: short stacking energy: -210.601 Base-Backbone interact. energy: -1.379 local terms energy: -226.359697 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -55.035 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: 404 Temperature: 1.050000 Total energy: -672.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.530867 (E_RNA) where: Base-Base interactions energy: -451.494 where: short stacking energy: -209.186 Base-Backbone interact. energy: -1.139 local terms energy: -219.898022 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -56.614 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -654.618659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.618659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.618659 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -202.880 Base-Backbone interact. energy: -1.312 local terms energy: -212.566806 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -57.461 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -587.717020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717020 (E_RNA) where: Base-Base interactions energy: -366.242 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.332 local terms energy: -221.143644 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -48.430 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -491.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.059894 (E_RNA) where: Base-Base interactions energy: -319.299 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.357 local terms energy: -171.403380 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -33.518 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -279.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.878067 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.269 local terms energy: -139.573583 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -8.936 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -328.589402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.589402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.589402 (E_RNA) where: Base-Base interactions energy: -179.842 where: short stacking energy: -115.183 Base-Backbone interact. energy: 2.159 local terms energy: -150.905859 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -226.506887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.506887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.506887 (E_RNA) where: Base-Base interactions energy: -87.493 where: short stacking energy: -58.339 Base-Backbone interact. energy: -2.367 local terms energy: -136.647190 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -745.203891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.203891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.203891 (E_RNA) where: Base-Base interactions energy: -503.010 where: short stacking energy: -214.585 Base-Backbone interact. energy: -1.388 local terms energy: -240.806105 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -58.457 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -754.631939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.631939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.631939 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -226.898 Base-Backbone interact. energy: -0.311 local terms energy: -238.377278 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -68.494 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -718.105068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.105068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.105068 (E_RNA) where: Base-Base interactions energy: -489.946 where: short stacking energy: -212.480 Base-Backbone interact. energy: 0.901 local terms energy: -229.059889 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -64.056 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: 405 Temperature: 1.050000 Total energy: -661.824601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.824601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.824601 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -186.639 Base-Backbone interact. energy: -1.840 local terms energy: -211.232907 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -55.461 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: 405 Temperature: 1.100000 Total energy: -652.811961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.811961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.811961 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -201.692 Base-Backbone interact. energy: -0.467 local terms energy: -211.312513 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -516.575443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575443 (E_RNA) where: Base-Base interactions energy: -341.995 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.698 local terms energy: -173.881768 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -38.259 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -521.405180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.405180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405180 (E_RNA) where: Base-Base interactions energy: -332.755 where: short stacking energy: -155.307 Base-Backbone interact. energy: -1.074 local terms energy: -187.576070 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -36.719 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -308.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.079392 (E_RNA) where: Base-Base interactions energy: -165.900 where: short stacking energy: -91.420 Base-Backbone interact. energy: 0.645 local terms energy: -142.824243 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -12.572 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -249.098406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.098406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.098406 (E_RNA) where: Base-Base interactions energy: -106.972 where: short stacking energy: -74.705 Base-Backbone interact. energy: 0.654 local terms energy: -142.780926 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -222.131400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.131400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.131400 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -52.251 Base-Backbone interact. energy: -1.646 local terms energy: -133.729277 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -1.305 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: 406 Temperature: 0.900000 Total energy: -749.334642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.334642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.334642 (E_RNA) where: Base-Base interactions energy: -507.170 where: short stacking energy: -217.275 Base-Backbone interact. energy: -0.802 local terms energy: -241.362779 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -69.455 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -761.329226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.329226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.329226 (E_RNA) where: Base-Base interactions energy: -513.815 where: short stacking energy: -212.566 Base-Backbone interact. energy: 0.144 local terms energy: -247.658064 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -71.555 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -733.179716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.179716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.179716 (E_RNA) where: Base-Base interactions energy: -503.160 where: short stacking energy: -199.188 Base-Backbone interact. energy: -2.181 local terms energy: -227.838888 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -58.693 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: 406 Temperature: 1.050000 Total energy: -678.201949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.201949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.201949 (E_RNA) where: Base-Base interactions energy: -454.411 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.869 local terms energy: -222.922749 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -58.869 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -630.681963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.681963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.681963 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -178.999 Base-Backbone interact. energy: -0.904 local terms energy: -216.341453 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -56.257 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -545.703958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.703958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703958 (E_RNA) where: Base-Base interactions energy: -343.634 where: short stacking energy: -163.594 Base-Backbone interact. energy: 1.073 local terms energy: -203.143040 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.282 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -523.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053306 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -154.431 Base-Backbone interact. energy: -1.025 local terms energy: -173.047354 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -38.371 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -348.249925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.249925 (E_RNA) where: Base-Base interactions energy: -212.880 where: short stacking energy: -115.562 Base-Backbone interact. energy: -1.933 local terms energy: -133.436551 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -14.342 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -341.964582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.964582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.964582 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -114.319 Base-Backbone interact. energy: -2.163 local terms energy: -143.152258 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -205.085023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.085023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085023 (E_RNA) where: Base-Base interactions energy: -73.838 where: short stacking energy: -57.303 Base-Backbone interact. energy: -1.210 local terms energy: -130.037002 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: 8.771 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: 407 Temperature: 0.900000 Total energy: -751.938119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.938119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.938119 (E_RNA) where: Base-Base interactions energy: -508.108 where: short stacking energy: -227.730 Base-Backbone interact. energy: -0.642 local terms energy: -243.188373 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -74.085 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -754.524814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.524814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.524814 (E_RNA) where: Base-Base interactions energy: -513.332 where: short stacking energy: -219.741 Base-Backbone interact. energy: -0.153 local terms energy: -241.040006 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -67.034 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -709.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.274841 (E_RNA) where: Base-Base interactions energy: -490.744 where: short stacking energy: -211.120 Base-Backbone interact. energy: -1.010 local terms energy: -217.520944 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -63.199 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: 407 Temperature: 1.050000 Total energy: -663.158918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.158918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.158918 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -195.370 Base-Backbone interact. energy: 1.573 local terms energy: -222.417628 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -55.074 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: 407 Temperature: 1.100000 Total energy: -625.931683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.931683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.931683 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -176.284 Base-Backbone interact. energy: 0.962 local terms energy: -219.317904 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -56.870 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -566.997232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997232 (E_RNA) where: Base-Base interactions energy: -359.431 where: short stacking energy: -176.112 Base-Backbone interact. energy: 0.240 local terms energy: -207.805929 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -41.502 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -478.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.855444 (E_RNA) where: Base-Base interactions energy: -317.701 where: short stacking energy: -145.971 Base-Backbone interact. energy: 0.004 local terms energy: -161.157806 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -26.850 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -356.329432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.329432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.329432 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -102.653 Base-Backbone interact. energy: 2.542 local terms energy: -152.848166 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -11.074 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -335.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.040694 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -109.193 Base-Backbone interact. energy: -1.420 local terms energy: -147.242956 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -248.697374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.697374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.697374 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -66.751 Base-Backbone interact. energy: -0.179 local terms energy: -139.514063 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -1.132 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: 408 Temperature: 0.900000 Total energy: -772.215198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.215198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.215198 (E_RNA) where: Base-Base interactions energy: -499.937 where: short stacking energy: -232.529 Base-Backbone interact. energy: -2.627 local terms energy: -269.650933 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -77.442 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -763.774605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.774605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.774605 (E_RNA) where: Base-Base interactions energy: -522.319 where: short stacking energy: -230.777 Base-Backbone interact. energy: 0.846 local terms energy: -242.302111 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -68.031 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -708.665883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.665883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.665883 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -183.243 Base-Backbone interact. energy: -1.024 local terms energy: -235.619241 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -62.744 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: 408 Temperature: 1.050000 Total energy: -670.861336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.861336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.861336 (E_RNA) where: Base-Base interactions energy: -457.369 where: short stacking energy: -184.872 Base-Backbone interact. energy: -1.568 local terms energy: -211.924039 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -51.207 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -586.681176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681176 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -179.771 Base-Backbone interact. energy: 0.163 local terms energy: -211.292882 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -53.136 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -604.577852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577852 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.858 local terms energy: -198.737072 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -54.394 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -490.848158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.848158 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -129.244 Base-Backbone interact. energy: -1.169 local terms energy: -172.003826 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -22.311 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -360.475577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475577 (E_RNA) where: Base-Base interactions energy: -213.627 where: short stacking energy: -116.800 Base-Backbone interact. energy: 2.000 local terms energy: -148.848025 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -21.925 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -330.150856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.150856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.150856 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -103.220 Base-Backbone interact. energy: 1.380 local terms energy: -152.438771 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -194.787593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.787593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.787593 (E_RNA) where: Base-Base interactions energy: -66.210 where: short stacking energy: -46.510 Base-Backbone interact. energy: -0.228 local terms energy: -128.349807 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: 2.874 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: 409 Temperature: 0.900000 Total energy: -785.186669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.186669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.186669 (E_RNA) where: Base-Base interactions energy: -526.815 where: short stacking energy: -238.118 Base-Backbone interact. energy: -0.161 local terms energy: -258.211455 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -70.008 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -735.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.038558 (E_RNA) where: Base-Base interactions energy: -498.986 where: short stacking energy: -214.322 Base-Backbone interact. energy: -2.113 local terms energy: -233.939780 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -727.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.901197 (E_RNA) where: Base-Base interactions energy: -513.155 where: short stacking energy: -209.265 Base-Backbone interact. energy: -0.448 local terms energy: -214.297953 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -61.910 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: 409 Temperature: 1.050000 Total energy: -651.807985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.807985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.807985 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.748 local terms energy: -221.889353 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -54.959 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -600.950212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950212 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -190.093 Base-Backbone interact. energy: -0.091 local terms energy: -214.010534 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -61.472 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -596.510877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510877 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -181.089 Base-Backbone interact. energy: -3.590 local terms energy: -199.508906 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -42.028 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -491.353040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.353040 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -140.519 Base-Backbone interact. energy: 0.530 local terms energy: -182.256713 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -33.504 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -331.286861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.286861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.286861 (E_RNA) where: Base-Base interactions energy: -181.496 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.415 local terms energy: -149.375413 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -17.841 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -293.413867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.413867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.413867 (E_RNA) where: Base-Base interactions energy: -160.540 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.207 local terms energy: -132.667078 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -206.194869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.194869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.194869 (E_RNA) where: Base-Base interactions energy: -72.748 where: short stacking energy: -50.460 Base-Backbone interact. energy: 1.223 local terms energy: -134.670752 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: 13.260 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: 410 Temperature: 0.900000 Total energy: -771.762430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.762430 (E_RNA) where: Base-Base interactions energy: -521.661 where: short stacking energy: -237.193 Base-Backbone interact. energy: 0.183 local terms energy: -250.285034 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -71.610 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -728.371108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.371108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.371108 (E_RNA) where: Base-Base interactions energy: -498.754 where: short stacking energy: -223.087 Base-Backbone interact. energy: -1.276 local terms energy: -228.341250 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -61.964 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -733.312160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.312160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.312160 (E_RNA) where: Base-Base interactions energy: -489.824 where: short stacking energy: -210.674 Base-Backbone interact. energy: -1.529 local terms energy: -241.959233 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -67.569 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: 410 Temperature: 1.050000 Total energy: -688.025692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.025692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.025692 (E_RNA) where: Base-Base interactions energy: -481.307 where: short stacking energy: -195.333 Base-Backbone interact. energy: -0.918 local terms energy: -205.800672 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -55.704 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: 410 Temperature: 1.100000 Total energy: -624.890476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.890476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.890476 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.634 local terms energy: -214.382472 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -627.325643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.325643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.325643 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.466 local terms energy: -210.970745 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -53.516 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -490.301532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301532 (E_RNA) where: Base-Base interactions energy: -310.974 where: short stacking energy: -142.591 Base-Backbone interact. energy: -1.833 local terms energy: -177.494562 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -33.348 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -321.998646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.998646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.998646 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.841 local terms energy: -153.411412 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -9.190 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -223.753105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.753105 (E_RNA) where: Base-Base interactions energy: -90.626 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.342 local terms energy: -132.784508 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: 1.020 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: 410 Temperature: 1.350000 Total energy: -253.282176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.282176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.282176 (E_RNA) where: Base-Base interactions energy: -131.964 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.181 local terms energy: -121.137634 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 4.740 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: 411 Temperature: 0.900000 Total energy: -765.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.835755 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -240.339 Base-Backbone interact. energy: -0.503 local terms energy: -241.086808 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -68.035 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -695.821371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.821371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.821371 (E_RNA) where: Base-Base interactions energy: -478.273 where: short stacking energy: -199.857 Base-Backbone interact. energy: -1.977 local terms energy: -215.571649 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -57.360 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -717.332629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.332629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.332629 (E_RNA) where: Base-Base interactions energy: -499.229 where: short stacking energy: -206.417 Base-Backbone interact. energy: -0.424 local terms energy: -217.680168 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -57.956 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: 411 Temperature: 1.050000 Total energy: -682.370078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.370078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.370078 (E_RNA) where: Base-Base interactions energy: -454.159 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.338 local terms energy: -227.872902 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -57.514 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: 411 Temperature: 1.100000 Total energy: -632.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.112191 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -194.667 Base-Backbone interact. energy: -0.627 local terms energy: -214.356369 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -55.978 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -619.639780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.639780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.639780 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.430 local terms energy: -223.181475 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -53.654 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -459.018178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.018178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.018178 (E_RNA) where: Base-Base interactions energy: -292.215 where: short stacking energy: -143.253 Base-Backbone interact. energy: 1.656 local terms energy: -168.459196 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -27.660 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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -332.808129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.808129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.808129 (E_RNA) where: Base-Base interactions energy: -184.826 where: short stacking energy: -106.996 Base-Backbone interact. energy: -1.178 local terms energy: -146.804254 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -10.506 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -278.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.416627 (E_RNA) where: Base-Base interactions energy: -141.743 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.774 local terms energy: -135.900296 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -4.366 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: 411 Temperature: 1.350000 Total energy: -254.103826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.103826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.103826 (E_RNA) where: Base-Base interactions energy: -117.818 where: short stacking energy: -67.479 Base-Backbone interact. energy: 0.703 local terms energy: -136.988312 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -5.267 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: 412 Temperature: 0.900000 Total energy: -780.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.942119 (E_RNA) where: Base-Base interactions energy: -515.186 where: short stacking energy: -244.566 Base-Backbone interact. energy: -2.396 local terms energy: -263.360799 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -72.726 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -697.909038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.909038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.909038 (E_RNA) where: Base-Base interactions energy: -474.596 where: short stacking energy: -208.239 Base-Backbone interact. energy: -1.447 local terms energy: -221.865897 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -55.282 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -722.278857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.278857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.278857 (E_RNA) where: Base-Base interactions energy: -487.330 where: short stacking energy: -225.335 Base-Backbone interact. energy: -0.279 local terms energy: -234.669636 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -62.839 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: 412 Temperature: 1.050000 Total energy: -708.564384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.564384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.564384 (E_RNA) where: Base-Base interactions energy: -474.925 where: short stacking energy: -216.669 Base-Backbone interact. energy: -0.291 local terms energy: -233.347621 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -61.857 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: 412 Temperature: 1.100000 Total energy: -648.922181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.922181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.922181 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -186.861 Base-Backbone interact. energy: 0.637 local terms energy: -220.062717 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -48.148 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -594.089147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089147 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -162.714 Base-Backbone interact. energy: -1.573 local terms energy: -180.109491 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -36.767 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -500.562328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.562328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562328 (E_RNA) where: Base-Base interactions energy: -311.887 where: short stacking energy: -145.417 Base-Backbone interact. energy: -1.218 local terms energy: -187.457821 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -29.815 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -359.131554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.131554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.131554 (E_RNA) where: Base-Base interactions energy: -198.374 where: short stacking energy: -115.171 Base-Backbone interact. energy: -1.687 local terms energy: -159.071103 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -262.000466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.000466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.000466 (E_RNA) where: Base-Base interactions energy: -132.827 where: short stacking energy: -82.016 Base-Backbone interact. energy: 9.460 local terms energy: -138.632750 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -8.655 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: 412 Temperature: 1.350000 Total energy: -243.638863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.638863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.638863 (E_RNA) where: Base-Base interactions energy: -124.266 where: short stacking energy: -54.807 Base-Backbone interact. energy: -1.777 local terms energy: -117.596425 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: 11.832 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: 413 Temperature: 0.900000 Total energy: -762.891144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.891144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.891144 (E_RNA) where: Base-Base interactions energy: -513.914 where: short stacking energy: -227.801 Base-Backbone interact. energy: -0.384 local terms energy: -248.592580 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -71.913 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -745.346922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.346922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.346922 (E_RNA) where: Base-Base interactions energy: -512.960 where: short stacking energy: -225.084 Base-Backbone interact. energy: -0.339 local terms energy: -232.048055 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -71.148 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -705.133320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.133320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.133320 (E_RNA) where: Base-Base interactions energy: -479.252 where: short stacking energy: -204.473 Base-Backbone interact. energy: -0.378 local terms energy: -225.502775 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -53.967 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: 413 Temperature: 1.050000 Total energy: -695.974487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.974487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.974487 (E_RNA) where: Base-Base interactions energy: -460.177 where: short stacking energy: -205.398 Base-Backbone interact. energy: -0.343 local terms energy: -235.454486 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -63.534 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: 413 Temperature: 1.100000 Total energy: -681.991869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.991869 (E_RNA) where: Base-Base interactions energy: -456.854 where: short stacking energy: -196.030 Base-Backbone interact. energy: -1.862 local terms energy: -223.275421 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -63.881 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -601.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957336 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -188.761 Base-Backbone interact. energy: -1.284 local terms energy: -194.088836 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -55.838 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -502.451483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.451483 (E_RNA) where: Base-Base interactions energy: -332.218 where: short stacking energy: -148.915 Base-Backbone interact. energy: -1.547 local terms energy: -168.686335 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -35.883 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -370.644312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.644312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.644312 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -109.102 Base-Backbone interact. energy: 0.994 local terms energy: -146.696326 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -6.781 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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -226.704505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.704505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.704505 (E_RNA) where: Base-Base interactions energy: -83.118 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.722 local terms energy: -142.864691 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -4.272 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: 413 Temperature: 1.350000 Total energy: -260.750296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.750296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.750296 (E_RNA) where: Base-Base interactions energy: -132.242 where: short stacking energy: -82.051 Base-Backbone interact. energy: 0.626 local terms energy: -129.133712 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: 5.752 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: 414 Temperature: 0.900000 Total energy: -765.204878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.204878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.204878 (E_RNA) where: Base-Base interactions energy: -512.533 where: short stacking energy: -237.705 Base-Backbone interact. energy: -1.207 local terms energy: -251.464980 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -760.472320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.472320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.472320 (E_RNA) where: Base-Base interactions energy: -525.213 where: short stacking energy: -229.113 Base-Backbone interact. energy: -0.727 local terms energy: -234.531802 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -68.534 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -706.828660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.828660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.828660 (E_RNA) where: Base-Base interactions energy: -500.368 where: short stacking energy: -208.263 Base-Backbone interact. energy: -0.827 local terms energy: -205.633237 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -60.507 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -641.447202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.447202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.447202 (E_RNA) where: Base-Base interactions energy: -452.227 where: short stacking energy: -184.118 Base-Backbone interact. energy: 0.064 local terms energy: -189.283836 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -48.520 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: 414 Temperature: 1.100000 Total energy: -638.922026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.922026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.922026 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -196.262 Base-Backbone interact. energy: -1.997 local terms energy: -212.469611 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -52.917 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -556.471081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.471081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471081 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.858 local terms energy: -192.347411 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -45.988 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -490.799469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799469 (E_RNA) where: Base-Base interactions energy: -300.457 where: short stacking energy: -146.650 Base-Backbone interact. energy: 0.225 local terms energy: -190.567797 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -33.613 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -404.497525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.497525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.497525 (E_RNA) where: Base-Base interactions energy: -240.168 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.426 local terms energy: -163.904057 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -28.553 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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -271.663603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.663603 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -63.192 Base-Backbone interact. energy: 0.368 local terms energy: -128.131274 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: 8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -210.243550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.243550 (E_RNA) where: Base-Base interactions energy: -87.955 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.504 local terms energy: -121.784121 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: 10.482 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: 415 Temperature: 0.900000 Total energy: -769.136249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.136249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.136249 (E_RNA) where: Base-Base interactions energy: -510.872 where: short stacking energy: -244.147 Base-Backbone interact. energy: -0.803 local terms energy: -257.460943 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -72.489 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: 415 Temperature: 0.950000 Total energy: -731.286772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.286772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.286772 (E_RNA) where: Base-Base interactions energy: -509.896 where: short stacking energy: -217.601 Base-Backbone interact. energy: 0.113 local terms energy: -221.504357 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -55.504 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -738.714219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.714219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.714219 (E_RNA) where: Base-Base interactions energy: -509.863 where: short stacking energy: -218.595 Base-Backbone interact. energy: -1.576 local terms energy: -227.274662 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -65.602 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: 415 Temperature: 1.050000 Total energy: -645.485169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.485169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.485169 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.793 local terms energy: -206.056053 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -680.033490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.033490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.033490 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -179.165 Base-Backbone interact. energy: -1.983 local terms energy: -207.570677 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -58.888 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.420454 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -168.972 Base-Backbone interact. energy: -1.036 local terms energy: -189.984568 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -43.369 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -487.327797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.327797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.327797 (E_RNA) where: Base-Base interactions energy: -320.850 where: short stacking energy: -139.132 Base-Backbone interact. energy: -0.786 local terms energy: -165.691904 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -31.210 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -395.286144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.286144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.286144 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.041 local terms energy: -155.286339 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -19.060 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -282.059782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.059782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.059782 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -78.357 Base-Backbone interact. energy: -1.616 local terms energy: -132.637270 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -215.640083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.640083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640083 (E_RNA) where: Base-Base interactions energy: -96.032 where: short stacking energy: -63.790 Base-Backbone interact. energy: 2.136 local terms energy: -121.744315 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -2.704 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: 416 Temperature: 0.900000 Total energy: -766.613165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.613165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.613165 (E_RNA) where: Base-Base interactions energy: -524.255 where: short stacking energy: -230.914 Base-Backbone interact. energy: -1.314 local terms energy: -241.044492 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -73.917 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: 416 Temperature: 0.950000 Total energy: -718.608596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.608596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.608596 (E_RNA) where: Base-Base interactions energy: -482.806 where: short stacking energy: -205.214 Base-Backbone interact. energy: -1.129 local terms energy: -234.673597 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -55.733 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -712.211882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.211882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.211882 (E_RNA) where: Base-Base interactions energy: -482.924 where: short stacking energy: -209.360 Base-Backbone interact. energy: -0.566 local terms energy: -228.722423 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -64.803 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: 416 Temperature: 1.050000 Total energy: -677.257764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.257764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.257764 (E_RNA) where: Base-Base interactions energy: -462.274 where: short stacking energy: -211.315 Base-Backbone interact. energy: 0.171 local terms energy: -215.154849 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -641.518246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.518246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.518246 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -183.973 Base-Backbone interact. energy: -1.285 local terms energy: -196.089722 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -52.872 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -582.007480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007480 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.680 local terms energy: -213.634501 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -43.564 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -502.356287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.356287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356287 (E_RNA) where: Base-Base interactions energy: -322.594 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.047 local terms energy: -179.715038 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -31.879 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -371.366250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.366250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.366250 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -97.067 Base-Backbone interact. energy: -1.315 local terms energy: -154.853534 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -23.473 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -327.492731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.492731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.492731 (E_RNA) where: Base-Base interactions energy: -189.010 where: short stacking energy: -107.541 Base-Backbone interact. energy: 3.660 local terms energy: -142.142590 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -195.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.772682 (E_RNA) where: Base-Base interactions energy: -61.949 where: short stacking energy: -60.789 Base-Backbone interact. energy: 1.536 local terms energy: -135.359602 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 1.649 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: 417 Temperature: 0.900000 Total energy: -782.027912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.027912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.027912 (E_RNA) where: Base-Base interactions energy: -536.868 where: short stacking energy: -245.573 Base-Backbone interact. energy: -0.967 local terms energy: -244.193089 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -70.248 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -743.159802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.159802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.159802 (E_RNA) where: Base-Base interactions energy: -499.501 where: short stacking energy: -223.084 Base-Backbone interact. energy: -1.559 local terms energy: -242.100242 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -63.577 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -703.373786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.373786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.373786 (E_RNA) where: Base-Base interactions energy: -468.195 where: short stacking energy: -215.234 Base-Backbone interact. energy: -0.263 local terms energy: -234.915566 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -64.697 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -658.525865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.525865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.525865 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -188.860 Base-Backbone interact. energy: -2.279 local terms energy: -224.467120 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -52.121 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: 417 Temperature: 1.100000 Total energy: -653.519687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.519687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.519687 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -205.440 Base-Backbone interact. energy: -1.072 local terms energy: -219.715942 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -588.598106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598106 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.585 local terms energy: -197.090464 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.647 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -468.890036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.890036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.890036 (E_RNA) where: Base-Base interactions energy: -306.505 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.807 local terms energy: -161.577857 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -28.457 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -330.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.312879 (E_RNA) where: Base-Base interactions energy: -168.033 where: short stacking energy: -93.640 Base-Backbone interact. energy: 0.378 local terms energy: -162.657698 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -19.944 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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -354.967278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.967278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.967278 (E_RNA) where: Base-Base interactions energy: -201.712 where: short stacking energy: -97.752 Base-Backbone interact. energy: 0.511 local terms energy: -153.766260 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -202.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.761875 (E_RNA) where: Base-Base interactions energy: -84.396 where: short stacking energy: -60.571 Base-Backbone interact. energy: 0.432 local terms energy: -118.797702 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: 7.566 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -761.614550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.614550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.614550 (E_RNA) where: Base-Base interactions energy: -518.681 where: short stacking energy: -236.515 Base-Backbone interact. energy: -0.494 local terms energy: -242.439603 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -73.063 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -755.776142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.776142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.776142 (E_RNA) where: Base-Base interactions energy: -513.805 where: short stacking energy: -229.618 Base-Backbone interact. energy: -0.088 local terms energy: -241.883449 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -69.409 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -727.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.367879 (E_RNA) where: Base-Base interactions energy: -500.478 where: short stacking energy: -213.533 Base-Backbone interact. energy: -1.197 local terms energy: -225.692283 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -63.368 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -647.305337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.305337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.305337 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -168.908 Base-Backbone interact. energy: -4.822 local terms energy: -208.587451 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -47.154 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: 418 Temperature: 1.100000 Total energy: -637.248748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.248748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.248748 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -199.271 Base-Backbone interact. energy: -1.032 local terms energy: -207.457116 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -604.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621125 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.728 local terms energy: -189.807248 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -41.312 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -426.448186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.448186 (E_RNA) where: Base-Base interactions energy: -263.850 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.429 local terms energy: -162.168730 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -11.410 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -364.034491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.034491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.034491 (E_RNA) where: Base-Base interactions energy: -203.171 where: short stacking energy: -119.924 Base-Backbone interact. energy: 1.624 local terms energy: -162.487860 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -26.614 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -363.744881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.744881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.744881 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.935 local terms energy: -158.442872 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -204.913279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.913279 (E_RNA) where: Base-Base interactions energy: -79.380 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.449 local terms energy: -125.084256 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: 0.462 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -758.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.242427 (E_RNA) where: Base-Base interactions energy: -510.260 where: short stacking energy: -221.177 Base-Backbone interact. energy: -0.286 local terms energy: -247.697091 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -70.097 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -745.928576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.928576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.928576 (E_RNA) where: Base-Base interactions energy: -500.135 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.052 local terms energy: -245.741638 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -66.225 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -727.421862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.421862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.421862 (E_RNA) where: Base-Base interactions energy: -502.609 where: short stacking energy: -198.130 Base-Backbone interact. energy: -0.503 local terms energy: -224.309338 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -58.810 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: 419 Temperature: 1.050000 Total energy: -646.580434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.580434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.580434 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -200.159 Base-Backbone interact. energy: -0.651 local terms energy: -229.857944 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -628.046194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.046194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.046194 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -191.252 Base-Backbone interact. energy: 1.739 local terms energy: -209.704939 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -53.514 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -619.259403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.259403 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.684 local terms energy: -184.565364 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -45.583 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -461.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466338 (E_RNA) where: Base-Base interactions energy: -294.239 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.631 local terms energy: -166.596357 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -21.661 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -329.136547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.136547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136547 (E_RNA) where: Base-Base interactions energy: -172.160 where: short stacking energy: -106.097 Base-Backbone interact. energy: -1.060 local terms energy: -155.916042 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -19.758 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -273.434467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.434467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.434467 (E_RNA) where: Base-Base interactions energy: -144.576 where: short stacking energy: -77.917 Base-Backbone interact. energy: 0.382 local terms energy: -129.240087 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -199.450875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450875 (E_RNA) where: Base-Base interactions energy: -63.201 where: short stacking energy: -61.027 Base-Backbone interact. energy: 0.653 local terms energy: -136.902859 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: 3.832 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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -759.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.597658 (E_RNA) where: Base-Base interactions energy: -517.378 where: short stacking energy: -220.612 Base-Backbone interact. energy: -0.732 local terms energy: -241.487885 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -67.596 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -757.575181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.575181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.575181 (E_RNA) where: Base-Base interactions energy: -514.436 where: short stacking energy: -239.292 Base-Backbone interact. energy: -1.125 local terms energy: -242.014993 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -67.140 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -724.395906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.395906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.395906 (E_RNA) where: Base-Base interactions energy: -494.515 where: short stacking energy: -206.312 Base-Backbone interact. energy: -0.299 local terms energy: -229.581998 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -62.128 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: 420 Temperature: 1.050000 Total energy: -653.624602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.624602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.624602 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -184.146 Base-Backbone interact. energy: -0.679 local terms energy: -222.436720 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -634.382716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.382716 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -173.034 Base-Backbone interact. energy: -1.151 local terms energy: -189.889152 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -587.747459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747459 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.714 local terms energy: -181.242578 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.787 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: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -512.749216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.749216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.749216 (E_RNA) where: Base-Base interactions energy: -339.053 where: short stacking energy: -157.223 Base-Backbone interact. energy: -1.583 local terms energy: -172.114130 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -32.118 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -316.326020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.326020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.326020 (E_RNA) where: Base-Base interactions energy: -170.077 where: short stacking energy: -89.931 Base-Backbone interact. energy: -1.454 local terms energy: -144.794919 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -3.205 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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -204.059977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.059977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.059977 (E_RNA) where: Base-Base interactions energy: -62.928 where: short stacking energy: -57.311 Base-Backbone interact. energy: -1.018 local terms energy: -140.114228 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: 4.826 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -268.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.902650 (E_RNA) where: Base-Base interactions energy: -103.060 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.693 local terms energy: -165.149544 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -1.261 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -759.205826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.205826 (E_RNA) where: Base-Base interactions energy: -515.142 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.178 local terms energy: -243.885801 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -67.697 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -778.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.986925 (E_RNA) where: Base-Base interactions energy: -529.142 where: short stacking energy: -240.477 Base-Backbone interact. energy: -1.092 local terms energy: -248.752899 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -70.960 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -725.873291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.873291 (E_RNA) where: Base-Base interactions energy: -503.757 where: short stacking energy: -211.064 Base-Backbone interact. energy: -1.057 local terms energy: -221.059065 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -668.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.653993 (E_RNA) where: Base-Base interactions energy: -467.886 where: short stacking energy: -184.541 Base-Backbone interact. energy: -0.561 local terms energy: -200.207550 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -42.966 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: 421 Temperature: 1.100000 Total energy: -647.979830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.979830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.979830 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -203.686 Base-Backbone interact. energy: 0.090 local terms energy: -213.065544 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -613.063349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.063349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.063349 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -190.545 Base-Backbone interact. energy: -1.717 local terms energy: -174.732510 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -42.795 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -487.162205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162205 (E_RNA) where: Base-Base interactions energy: -298.932 where: short stacking energy: -139.308 Base-Backbone interact. energy: -1.261 local terms energy: -186.968951 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -33.482 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -335.037309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.037309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.037309 (E_RNA) where: Base-Base interactions energy: -174.044 where: short stacking energy: -105.546 Base-Backbone interact. energy: 0.123 local terms energy: -161.116695 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -13.054 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -240.106802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.106802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.106802 (E_RNA) where: Base-Base interactions energy: -106.599 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.494 local terms energy: -133.014259 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -240.067552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.067552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.067552 (E_RNA) where: Base-Base interactions energy: -118.478 where: short stacking energy: -74.189 Base-Backbone interact. energy: 0.573 local terms energy: -122.162287 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -1.315 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -763.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.459268 (E_RNA) where: Base-Base interactions energy: -518.726 where: short stacking energy: -226.018 Base-Backbone interact. energy: -0.688 local terms energy: -244.045604 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -68.579 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -746.443006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.443006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.443006 (E_RNA) where: Base-Base interactions energy: -499.514 where: short stacking energy: -223.159 Base-Backbone interact. energy: -0.538 local terms energy: -246.390529 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -66.435 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -730.697890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.697890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697890 (E_RNA) where: Base-Base interactions energy: -496.319 where: short stacking energy: -214.185 Base-Backbone interact. energy: -0.838 local terms energy: -233.541200 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -66.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -686.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.493995 (E_RNA) where: Base-Base interactions energy: -483.417 where: short stacking energy: -208.260 Base-Backbone interact. energy: 0.388 local terms energy: -203.465614 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -47.885 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: 422 Temperature: 1.100000 Total energy: -640.843471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.843471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.843471 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -187.086 Base-Backbone interact. energy: -0.754 local terms energy: -213.299713 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -611.167657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167657 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -177.640 Base-Backbone interact. energy: -2.964 local terms energy: -195.626617 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -49.384 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -477.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.405074 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.474 local terms energy: -165.743984 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -23.653 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -359.318894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.318894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.318894 (E_RNA) where: Base-Base interactions energy: -199.085 where: short stacking energy: -97.985 Base-Backbone interact. energy: -3.834 local terms energy: -156.400158 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -13.752 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -226.745334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.745334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.745334 (E_RNA) where: Base-Base interactions energy: -98.984 where: short stacking energy: -59.886 Base-Backbone interact. energy: -2.613 local terms energy: -125.147828 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -193.878810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.878810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.878810 (E_RNA) where: Base-Base interactions energy: -63.771 where: short stacking energy: -63.618 Base-Backbone interact. energy: -3.546 local terms energy: -126.561854 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -0.709 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -766.729938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.729938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.729938 (E_RNA) where: Base-Base interactions energy: -527.556 where: short stacking energy: -234.497 Base-Backbone interact. energy: -0.787 local terms energy: -238.387229 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -72.883 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -758.085532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.085532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.085532 (E_RNA) where: Base-Base interactions energy: -514.336 where: short stacking energy: -231.188 Base-Backbone interact. energy: -0.881 local terms energy: -242.868382 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -71.857 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -706.168908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.168908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.168908 (E_RNA) where: Base-Base interactions energy: -486.246 where: short stacking energy: -218.290 Base-Backbone interact. energy: -2.741 local terms energy: -217.181836 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -670.199269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.199269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.199269 (E_RNA) where: Base-Base interactions energy: -462.401 where: short stacking energy: -200.639 Base-Backbone interact. energy: -3.545 local terms energy: -204.253270 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -52.924 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: 423 Temperature: 1.100000 Total energy: -602.558547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558547 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -176.766 Base-Backbone interact. energy: -2.116 local terms energy: -203.990628 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -642.989030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.989030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.989030 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -208.885 Base-Backbone interact. energy: -1.283 local terms energy: -192.742806 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -48.113 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -464.842673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.842673 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -126.856 Base-Backbone interact. energy: 0.735 local terms energy: -175.118676 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -23.822 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -330.334115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.334115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.334115 (E_RNA) where: Base-Base interactions energy: -170.320 where: short stacking energy: -102.279 Base-Backbone interact. energy: 1.740 local terms energy: -161.753722 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -9.328 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -259.856848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.856848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.856848 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.856 local terms energy: -136.351173 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -213.939858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.939858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.939858 (E_RNA) where: Base-Base interactions energy: -80.255 where: short stacking energy: -59.510 Base-Backbone interact. energy: 0.194 local terms energy: -133.879522 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: 2.933 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -756.872475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.872475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.872475 (E_RNA) where: Base-Base interactions energy: -519.533 where: short stacking energy: -222.334 Base-Backbone interact. energy: -0.769 local terms energy: -236.571091 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -72.929 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -747.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.911138 (E_RNA) where: Base-Base interactions energy: -507.063 where: short stacking energy: -236.491 Base-Backbone interact. energy: -0.946 local terms energy: -239.902762 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -75.495 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -694.243278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.243278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.243278 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -202.439 Base-Backbone interact. energy: 0.163 local terms energy: -237.167955 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -59.989 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: 424 Temperature: 1.050000 Total energy: -695.941626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.941626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.941626 (E_RNA) where: Base-Base interactions energy: -475.958 where: short stacking energy: -207.430 Base-Backbone interact. energy: -0.290 local terms energy: -219.692916 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -667.456970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.456970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.456970 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -206.485 Base-Backbone interact. energy: -0.764 local terms energy: -222.451553 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -57.348 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -577.133272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133272 (E_RNA) where: Base-Base interactions energy: -371.779 where: short stacking energy: -180.152 Base-Backbone interact. energy: -1.663 local terms energy: -203.691241 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -57.987 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -482.309787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.309787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.309787 (E_RNA) where: Base-Base interactions energy: -303.023 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.351 local terms energy: -178.935221 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -32.764 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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -345.284690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.284690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.284690 (E_RNA) where: Base-Base interactions energy: -181.392 where: short stacking energy: -110.459 Base-Backbone interact. energy: 0.894 local terms energy: -164.785754 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -21.062 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -211.966631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.966631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.966631 (E_RNA) where: Base-Base interactions energy: -82.949 where: short stacking energy: -70.762 Base-Backbone interact. energy: -1.204 local terms energy: -127.813686 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 0.322 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -203.234497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.234497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.234497 (E_RNA) where: Base-Base interactions energy: -50.773 where: short stacking energy: -45.431 Base-Backbone interact. energy: -1.464 local terms energy: -150.998194 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: 4.125 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -768.682121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.682121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.682121 (E_RNA) where: Base-Base interactions energy: -510.364 where: short stacking energy: -229.993 Base-Backbone interact. energy: 0.314 local terms energy: -258.631778 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -70.704 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -759.056981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.056981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.056981 (E_RNA) where: Base-Base interactions energy: -512.558 where: short stacking energy: -227.085 Base-Backbone interact. energy: -0.703 local terms energy: -245.796145 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -72.078 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -714.241517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.241517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.241517 (E_RNA) where: Base-Base interactions energy: -496.435 where: short stacking energy: -216.398 Base-Backbone interact. energy: -1.496 local terms energy: -216.310727 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -59.716 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: 425 Temperature: 1.050000 Total energy: -695.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.443533 (E_RNA) where: Base-Base interactions energy: -474.768 where: short stacking energy: -204.811 Base-Backbone interact. energy: -0.784 local terms energy: -219.891235 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -634.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.307952 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -186.663 Base-Backbone interact. energy: -2.301 local terms energy: -190.846986 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -46.890 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -597.050389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050389 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -184.255 Base-Backbone interact. energy: -0.415 local terms energy: -194.191749 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -45.474 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -488.988677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.988677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.988677 (E_RNA) where: Base-Base interactions energy: -305.534 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.348 local terms energy: -183.107000 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.460 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -334.480472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.480472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.480472 (E_RNA) where: Base-Base interactions energy: -188.688 where: short stacking energy: -100.940 Base-Backbone interact. energy: 0.436 local terms energy: -146.228099 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -1.339 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -275.339492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.339492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.339492 (E_RNA) where: Base-Base interactions energy: -135.231 where: short stacking energy: -80.275 Base-Backbone interact. energy: 0.033 local terms energy: -140.142043 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -2.895 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -206.191890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.191890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.191890 (E_RNA) where: Base-Base interactions energy: -86.921 where: short stacking energy: -86.622 Base-Backbone interact. energy: 2.774 local terms energy: -122.044801 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 1.227 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: 426 Temperature: 0.900000 Total energy: -774.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.022823 (E_RNA) where: Base-Base interactions energy: -512.536 where: short stacking energy: -258.088 Base-Backbone interact. energy: -1.688 local terms energy: -259.798183 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -81.930 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -739.048391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.048391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.048391 (E_RNA) where: Base-Base interactions energy: -497.812 where: short stacking energy: -227.662 Base-Backbone interact. energy: -1.355 local terms energy: -239.881608 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -64.910 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -725.058997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.058997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.058997 (E_RNA) where: Base-Base interactions energy: -490.412 where: short stacking energy: -216.378 Base-Backbone interact. energy: 0.608 local terms energy: -235.254502 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -58.883 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: 426 Temperature: 1.050000 Total energy: -694.753837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.753837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.753837 (E_RNA) where: Base-Base interactions energy: -481.509 where: short stacking energy: -204.958 Base-Backbone interact. energy: -0.456 local terms energy: -212.789143 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -58.262 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: 426 Temperature: 1.100000 Total energy: -611.480622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.480622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480622 (E_RNA) where: Base-Base interactions energy: -399.473 where: short stacking energy: -188.519 Base-Backbone interact. energy: -1.053 local terms energy: -210.954788 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -619.528252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.528252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.528252 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.650 local terms energy: -208.804285 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -48.632 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -472.861417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861417 (E_RNA) where: Base-Base interactions energy: -275.726 where: short stacking energy: -143.897 Base-Backbone interact. energy: 1.338 local terms energy: -198.473458 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -37.085 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -350.475455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.475455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.475455 (E_RNA) where: Base-Base interactions energy: -185.170 where: short stacking energy: -116.623 Base-Backbone interact. energy: 0.285 local terms energy: -165.590158 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -18.054 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: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -260.604549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.604549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.604549 (E_RNA) where: Base-Base interactions energy: -119.488 where: short stacking energy: -90.795 Base-Backbone interact. energy: -2.226 local terms energy: -138.890884 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -2.406 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -231.469960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.469960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.469960 (E_RNA) where: Base-Base interactions energy: -98.158 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.593 local terms energy: -132.719143 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: 2.775 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: 427 Temperature: 0.900000 Total energy: -779.758048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.758048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.758048 (E_RNA) where: Base-Base interactions energy: -517.593 where: short stacking energy: -262.031 Base-Backbone interact. energy: -0.639 local terms energy: -261.525963 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -80.180 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -768.171496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.171496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.171496 (E_RNA) where: Base-Base interactions energy: -522.179 where: short stacking energy: -220.540 Base-Backbone interact. energy: -0.773 local terms energy: -245.219180 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -64.065 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -709.526088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.526088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.526088 (E_RNA) where: Base-Base interactions energy: -483.959 where: short stacking energy: -202.478 Base-Backbone interact. energy: -0.132 local terms energy: -225.435139 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -59.815 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: 427 Temperature: 1.050000 Total energy: -693.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.777518 (E_RNA) where: Base-Base interactions energy: -484.277 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.373 local terms energy: -209.127629 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -61.079 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: 427 Temperature: 1.100000 Total energy: -615.896884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.896884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.896884 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -192.377 Base-Backbone interact. energy: 0.618 local terms energy: -206.069875 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -619.109821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.109821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.109821 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -203.145 Base-Backbone interact. energy: -1.948 local terms energy: -193.304847 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -58.281 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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -442.009912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.009912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.009912 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.993 local terms energy: -195.976165 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -26.534 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: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -330.246859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.246859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.246859 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.638 local terms energy: -149.018810 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -254.234710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.234710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.234710 (E_RNA) where: Base-Base interactions energy: -117.805 where: short stacking energy: -80.100 Base-Backbone interact. energy: -1.637 local terms energy: -134.793152 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 3.397 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -206.044033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.044033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044033 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -82.516 Base-Backbone interact. energy: 0.050 local terms energy: -123.668811 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -2.875 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -765.181185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.181185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.181185 (E_RNA) where: Base-Base interactions energy: -525.069 where: short stacking energy: -243.293 Base-Backbone interact. energy: -0.410 local terms energy: -239.702149 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -66.286 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -761.041218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.041218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.041218 (E_RNA) where: Base-Base interactions energy: -493.627 where: short stacking energy: -231.592 Base-Backbone interact. energy: -1.789 local terms energy: -265.624756 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -78.280 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -736.400561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.400561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.400561 (E_RNA) where: Base-Base interactions energy: -500.459 where: short stacking energy: -208.925 Base-Backbone interact. energy: -1.030 local terms energy: -234.911339 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -57.348 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: 428 Temperature: 1.050000 Total energy: -697.287168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.287168 (E_RNA) where: Base-Base interactions energy: -481.761 where: short stacking energy: -222.015 Base-Backbone interact. energy: -0.285 local terms energy: -215.241619 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -634.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.076740 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -187.975 Base-Backbone interact. energy: -0.895 local terms energy: -202.279743 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.563 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -582.915218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915218 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.539 local terms energy: -220.071843 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -55.432 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -442.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384631 (E_RNA) where: Base-Base interactions energy: -278.310 where: short stacking energy: -147.395 Base-Backbone interact. energy: 0.084 local terms energy: -164.158670 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -32.774 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -322.492734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.492734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.492734 (E_RNA) where: Base-Base interactions energy: -162.306 where: short stacking energy: -95.763 Base-Backbone interact. energy: 0.264 local terms energy: -160.450449 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -13.363 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -223.921661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.921661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.921661 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.978 local terms energy: -151.679058 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -1.330 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -188.543052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.543052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.543052 (E_RNA) where: Base-Base interactions energy: -70.887 where: short stacking energy: -58.775 Base-Backbone interact. energy: 1.916 local terms energy: -119.571890 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: 2.455 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -772.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.697515 (E_RNA) where: Base-Base interactions energy: -536.119 where: short stacking energy: -221.815 Base-Backbone interact. energy: -0.704 local terms energy: -235.874324 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -66.626 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -766.187505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.187505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.187505 (E_RNA) where: Base-Base interactions energy: -512.360 where: short stacking energy: -239.238 Base-Backbone interact. energy: -0.790 local terms energy: -253.037294 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -70.625 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -744.425987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.425987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.425987 (E_RNA) where: Base-Base interactions energy: -510.389 where: short stacking energy: -232.861 Base-Backbone interact. energy: 0.491 local terms energy: -234.528488 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -57.705 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: 429 Temperature: 1.050000 Total energy: -691.022018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.022018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.022018 (E_RNA) where: Base-Base interactions energy: -470.389 where: short stacking energy: -203.295 Base-Backbone interact. energy: -0.713 local terms energy: -219.919394 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -653.131088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.131088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.131088 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -185.851 Base-Backbone interact. energy: -0.756 local terms energy: -208.879878 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -51.432 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -580.646069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646069 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.637 local terms energy: -206.341831 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -48.634 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -451.642641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.642641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.642641 (E_RNA) where: Base-Base interactions energy: -266.630 where: short stacking energy: -128.634 Base-Backbone interact. energy: -1.558 local terms energy: -183.454690 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -32.562 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -344.504180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.504180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.504180 (E_RNA) where: Base-Base interactions energy: -198.094 where: short stacking energy: -102.134 Base-Backbone interact. energy: 0.617 local terms energy: -147.026626 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -11.014 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -248.029203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.029203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.029203 (E_RNA) where: Base-Base interactions energy: -112.320 where: short stacking energy: -63.924 Base-Backbone interact. energy: -0.792 local terms energy: -134.917819 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: 2.239 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -202.486427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.486427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.486427 (E_RNA) where: Base-Base interactions energy: -59.578 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.273 local terms energy: -142.635249 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: 1.394 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: 430 Temperature: 0.900000 Total energy: -782.493595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.493595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.493595 (E_RNA) where: Base-Base interactions energy: -520.346 where: short stacking energy: -225.434 Base-Backbone interact. energy: -0.215 local terms energy: -261.931777 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -74.355 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -751.204730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.204730 (E_RNA) where: Base-Base interactions energy: -527.960 where: short stacking energy: -223.167 Base-Backbone interact. energy: -0.438 local terms energy: -222.806981 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -722.236381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.236381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.236381 (E_RNA) where: Base-Base interactions energy: -492.682 where: short stacking energy: -211.017 Base-Backbone interact. energy: -0.903 local terms energy: -228.651878 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -60.802 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: 430 Temperature: 1.050000 Total energy: -685.681798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.681798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.681798 (E_RNA) where: Base-Base interactions energy: -474.478 where: short stacking energy: -187.315 Base-Backbone interact. energy: -2.436 local terms energy: -208.768173 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -642.163136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.163136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.163136 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.327 local terms energy: -224.458635 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -55.890 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -585.664161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664161 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -180.323 Base-Backbone interact. energy: -0.975 local terms energy: -207.982550 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -54.163 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -401.279193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.279193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.279193 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.269 local terms energy: -162.317808 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -22.874 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -430.946156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.946156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.946156 (E_RNA) where: Base-Base interactions energy: -253.840 where: short stacking energy: -111.761 Base-Backbone interact. energy: 0.364 local terms energy: -177.469679 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -23.892 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -249.150757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.150757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.150757 (E_RNA) where: Base-Base interactions energy: -108.050 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.783 local terms energy: -140.318329 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -210.072539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.072539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.072539 (E_RNA) where: Base-Base interactions energy: -86.609 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.953 local terms energy: -122.510496 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: 4.966 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: 431 Temperature: 0.900000 Total energy: -778.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.950904 (E_RNA) where: Base-Base interactions energy: -532.805 where: short stacking energy: -231.197 Base-Backbone interact. energy: -1.330 local terms energy: -244.816085 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -68.922 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -745.773413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.773413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.773413 (E_RNA) where: Base-Base interactions energy: -514.968 where: short stacking energy: -219.615 Base-Backbone interact. energy: -0.763 local terms energy: -230.042963 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -67.582 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -724.987742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.987742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.987742 (E_RNA) where: Base-Base interactions energy: -503.888 where: short stacking energy: -225.977 Base-Backbone interact. energy: -1.158 local terms energy: -219.941863 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -63.859 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -650.854981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.854981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.854981 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -188.009 Base-Backbone interact. energy: -1.016 local terms energy: -213.136773 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -48.752 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -681.044117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.044117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.044117 (E_RNA) where: Base-Base interactions energy: -455.992 where: short stacking energy: -193.187 Base-Backbone interact. energy: -0.832 local terms energy: -224.219396 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -60.004 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -561.524857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524857 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -179.001 Base-Backbone interact. energy: -0.244 local terms energy: -194.759294 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -42.023 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -388.116062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.116062 (E_RNA) where: Base-Base interactions energy: -215.984 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.025 local terms energy: -172.107239 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -21.096 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -415.829747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.829747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.829747 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -123.897 Base-Backbone interact. energy: -1.892 local terms energy: -175.614699 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -25.419 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -264.405626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.405626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.405626 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -64.996 Base-Backbone interact. energy: 0.769 local terms energy: -150.299471 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -210.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.117369 (E_RNA) where: Base-Base interactions energy: -74.163 where: short stacking energy: -58.208 Base-Backbone interact. energy: -0.918 local terms energy: -135.036563 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -2.013 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: 432 Temperature: 0.900000 Total energy: -770.219779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.219779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.219779 (E_RNA) where: Base-Base interactions energy: -524.603 where: short stacking energy: -232.599 Base-Backbone interact. energy: -0.365 local terms energy: -245.251979 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -757.774548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.774548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.774548 (E_RNA) where: Base-Base interactions energy: -522.361 where: short stacking energy: -243.386 Base-Backbone interact. energy: -0.195 local terms energy: -235.218449 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -72.462 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -737.520251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.520251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.520251 (E_RNA) where: Base-Base interactions energy: -511.457 where: short stacking energy: -220.610 Base-Backbone interact. energy: -1.414 local terms energy: -224.649485 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -61.250 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -657.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.805235 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -196.006 Base-Backbone interact. energy: -1.578 local terms energy: -214.392227 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -56.807 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -682.335067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.335067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.335067 (E_RNA) where: Base-Base interactions energy: -461.672 where: short stacking energy: -216.251 Base-Backbone interact. energy: -1.271 local terms energy: -219.392287 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -64.807 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -570.615000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.615000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615000 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -193.083 Base-Backbone interact. energy: -0.076 local terms energy: -186.583893 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -48.465 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -435.378704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.378704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.378704 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.967 local terms energy: -157.245785 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -29.065 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: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -367.953779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.953779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.953779 (E_RNA) where: Base-Base interactions energy: -220.012 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.717 local terms energy: -147.224397 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -16.086 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -217.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.397482 (E_RNA) where: Base-Base interactions energy: -99.976 where: short stacking energy: -63.793 Base-Backbone interact. energy: 0.821 local terms energy: -118.242580 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: 4.551 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: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -248.776410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.776410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.776410 (E_RNA) where: Base-Base interactions energy: -125.243 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.007 local terms energy: -123.525942 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: 6.495 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: 433 Temperature: 0.900000 Total energy: -759.797478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.797478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.797478 (E_RNA) where: Base-Base interactions energy: -515.478 where: short stacking energy: -228.890 Base-Backbone interact. energy: -0.030 local terms energy: -244.289260 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -68.041 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -746.325544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.325544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.325544 (E_RNA) where: Base-Base interactions energy: -508.220 where: short stacking energy: -208.054 Base-Backbone interact. energy: -0.979 local terms energy: -237.125744 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -63.614 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -724.844749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.844749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.844749 (E_RNA) where: Base-Base interactions energy: -495.344 where: short stacking energy: -220.451 Base-Backbone interact. energy: -2.131 local terms energy: -227.369802 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -62.177 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -648.991172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.991172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.991172 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -204.094 Base-Backbone interact. energy: -1.409 local terms energy: -212.068678 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -51.183 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -657.512645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.512645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.512645 (E_RNA) where: Base-Base interactions energy: -455.269 where: short stacking energy: -194.068 Base-Backbone interact. energy: 0.209 local terms energy: -202.452556 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -50.754 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -570.773850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773850 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.544 local terms energy: -183.663204 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.566 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: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -471.092461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.092461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.092461 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.086 local terms energy: -202.159165 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -42.375 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -434.398881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.398881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.398881 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -116.806 Base-Backbone interact. energy: 0.837 local terms energy: -174.010985 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -27.953 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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -222.722304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.722304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.722304 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -78.897 Base-Backbone interact. energy: 0.077 local terms energy: -134.363652 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -9.004 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -201.898011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.898011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.898011 (E_RNA) where: Base-Base interactions energy: -75.787 where: short stacking energy: -61.457 Base-Backbone interact. energy: -0.573 local terms energy: -125.537759 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: 7.553 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -767.377514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.377514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.377514 (E_RNA) where: Base-Base interactions energy: -520.784 where: short stacking energy: -210.361 Base-Backbone interact. energy: -0.766 local terms energy: -245.827865 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -67.705 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -744.187018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.187018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.187018 (E_RNA) where: Base-Base interactions energy: -503.441 where: short stacking energy: -233.737 Base-Backbone interact. energy: -0.586 local terms energy: -240.159705 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -75.038 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -731.007359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.007359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.007359 (E_RNA) where: Base-Base interactions energy: -489.186 where: short stacking energy: -222.529 Base-Backbone interact. energy: -1.117 local terms energy: -240.704283 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -62.256 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -687.717061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.717061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.717061 (E_RNA) where: Base-Base interactions energy: -455.230 where: short stacking energy: -211.942 Base-Backbone interact. energy: -0.874 local terms energy: -231.612533 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -60.226 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -655.022460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.022460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.022460 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -179.761 Base-Backbone interact. energy: 2.290 local terms energy: -220.582652 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -46.973 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -550.752032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752032 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.968 local terms energy: -185.221803 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.288 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -412.245240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.245240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.245240 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -118.014 Base-Backbone interact. energy: -1.810 local terms energy: -163.303800 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -22.892 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -423.197971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.197971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.197971 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -131.020 Base-Backbone interact. energy: -1.478 local terms energy: -176.369976 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -31.262 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: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -202.131307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.131307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.131307 (E_RNA) where: Base-Base interactions energy: -60.276 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.388 local terms energy: -141.467313 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -201.972856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.972856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.972856 (E_RNA) where: Base-Base interactions energy: -78.371 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.802 local terms energy: -122.800293 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: 8.134 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -768.053135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.053135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.053135 (E_RNA) where: Base-Base interactions energy: -519.279 where: short stacking energy: -231.094 Base-Backbone interact. energy: -1.701 local terms energy: -247.073427 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -65.619 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -755.851298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.851298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.851298 (E_RNA) where: Base-Base interactions energy: -521.803 where: short stacking energy: -230.766 Base-Backbone interact. energy: -0.631 local terms energy: -233.417183 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -65.097 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -739.302542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.302542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.302542 (E_RNA) where: Base-Base interactions energy: -498.278 where: short stacking energy: -212.702 Base-Backbone interact. energy: -0.409 local terms energy: -240.615516 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -70.109 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: 435 Temperature: 1.050000 Total energy: -702.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.523444 (E_RNA) where: Base-Base interactions energy: -475.164 where: short stacking energy: -198.077 Base-Backbone interact. energy: -1.336 local terms energy: -226.023288 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -670.236078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.236078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.236078 (E_RNA) where: Base-Base interactions energy: -459.686 where: short stacking energy: -190.338 Base-Backbone interact. energy: -1.784 local terms energy: -208.765687 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -53.315 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -542.531205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531205 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -161.396 Base-Backbone interact. energy: -1.623 local terms energy: -178.562578 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -46.678 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -404.396399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.396399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.396399 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -115.978 Base-Backbone interact. energy: 0.028 local terms energy: -171.374809 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -13.980 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -441.421344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.421344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.421344 (E_RNA) where: Base-Base interactions energy: -280.570 where: short stacking energy: -132.865 Base-Backbone interact. energy: -1.093 local terms energy: -159.758703 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -202.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.038624 (E_RNA) where: Base-Base interactions energy: -60.078 where: short stacking energy: -52.967 Base-Backbone interact. energy: -1.345 local terms energy: -140.616470 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -203.501972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.501972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.501972 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -62.650 Base-Backbone interact. energy: -1.269 local terms energy: -127.242120 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: 9.625 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -767.876336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.876336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.876336 (E_RNA) where: Base-Base interactions energy: -523.405 where: short stacking energy: -217.946 Base-Backbone interact. energy: -0.273 local terms energy: -244.198906 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -68.462 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -748.920139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.920139 (E_RNA) where: Base-Base interactions energy: -499.804 where: short stacking energy: -233.171 Base-Backbone interact. energy: -2.557 local terms energy: -246.559337 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -70.280 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -748.100551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.100551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.100551 (E_RNA) where: Base-Base interactions energy: -499.762 where: short stacking energy: -232.376 Base-Backbone interact. energy: -0.813 local terms energy: -247.525463 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -72.575 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: 436 Temperature: 1.050000 Total energy: -706.431693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.431693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.431693 (E_RNA) where: Base-Base interactions energy: -459.536 where: short stacking energy: -189.204 Base-Backbone interact. energy: -0.845 local terms energy: -246.050862 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -617.638382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.638382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.638382 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -185.314 Base-Backbone interact. energy: -0.971 local terms energy: -203.179166 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -53.471 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -552.128762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128762 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -158.707 Base-Backbone interact. energy: -1.015 local terms energy: -202.307712 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -468.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.136698 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.426 local terms energy: -182.827765 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -45.586 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -380.382593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.382593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.382593 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -112.738 Base-Backbone interact. energy: 4.849 local terms energy: -163.207926 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -16.502 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -226.005004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.005004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005004 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.527 local terms energy: -140.484343 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -212.973175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.973175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.973175 (E_RNA) where: Base-Base interactions energy: -92.245 where: short stacking energy: -67.440 Base-Backbone interact. energy: 0.280 local terms energy: -121.007271 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 5.186 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -779.928817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.928817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.928817 (E_RNA) where: Base-Base interactions energy: -532.441 where: short stacking energy: -228.149 Base-Backbone interact. energy: -0.510 local terms energy: -246.977813 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -69.519 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -752.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.989638 (E_RNA) where: Base-Base interactions energy: -512.543 where: short stacking energy: -242.821 Base-Backbone interact. energy: -0.134 local terms energy: -240.312778 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -730.349729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.349729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.349729 (E_RNA) where: Base-Base interactions energy: -506.589 where: short stacking energy: -223.332 Base-Backbone interact. energy: -0.269 local terms energy: -223.491589 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -65.735 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: 437 Temperature: 1.050000 Total energy: -667.304977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.304977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.304977 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -181.765 Base-Backbone interact. energy: -0.575 local terms energy: -227.391818 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -642.572245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.572245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.572245 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -199.123 Base-Backbone interact. energy: -1.575 local terms energy: -212.421426 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -56.018 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -568.402120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402120 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.361 local terms energy: -186.339588 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -36.589 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -466.857800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857800 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -136.326 Base-Backbone interact. energy: 0.706 local terms energy: -188.406128 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -39.881 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -357.296759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.296759 (E_RNA) where: Base-Base interactions energy: -221.532 where: short stacking energy: -109.263 Base-Backbone interact. energy: -1.983 local terms energy: -133.780949 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -14.767 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -219.501743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.501743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.501743 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -70.961 Base-Backbone interact. energy: 0.592 local terms energy: -138.103457 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -209.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638523 (E_RNA) where: Base-Base interactions energy: -97.891 where: short stacking energy: -71.265 Base-Backbone interact. energy: 6.322 local terms energy: -118.069379 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: 4.428 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: 438 Temperature: 0.900000 Total energy: -789.445685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.445685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.445685 (E_RNA) where: Base-Base interactions energy: -535.198 where: short stacking energy: -225.507 Base-Backbone interact. energy: -0.293 local terms energy: -253.953999 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -72.076 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -757.116575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.116575 (E_RNA) where: Base-Base interactions energy: -517.580 where: short stacking energy: -235.055 Base-Backbone interact. energy: -0.473 local terms energy: -239.063562 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -68.807 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -718.783768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.783768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.783768 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -221.642 Base-Backbone interact. energy: -2.331 local terms energy: -246.342358 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -689.958582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.958582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.958582 (E_RNA) where: Base-Base interactions energy: -471.008 where: short stacking energy: -212.055 Base-Backbone interact. energy: -1.335 local terms energy: -217.615245 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -634.396840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.396840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.396840 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -191.302 Base-Backbone interact. energy: -1.923 local terms energy: -207.202254 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -48.804 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -574.935223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935223 (E_RNA) where: Base-Base interactions energy: -353.065 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.429 local terms energy: -221.440854 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -411.073642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.073642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.073642 (E_RNA) where: Base-Base interactions energy: -237.256 where: short stacking energy: -127.605 Base-Backbone interact. energy: 0.859 local terms energy: -174.676580 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -21.439 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -371.031807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.031807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.031807 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -97.667 Base-Backbone interact. energy: -0.714 local terms energy: -156.597692 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -15.807 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: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -197.793841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.793841 (E_RNA) where: Base-Base interactions energy: -69.696 where: short stacking energy: -51.400 Base-Backbone interact. energy: 0.672 local terms energy: -128.769943 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: 5.943 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -201.769732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.769732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.769732 (E_RNA) where: Base-Base interactions energy: -59.891 where: short stacking energy: -59.891 Base-Backbone interact. energy: -1.644 local terms energy: -140.234185 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -3.088 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: 439 Temperature: 0.900000 Total energy: -774.905950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.905950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.905950 (E_RNA) where: Base-Base interactions energy: -520.126 where: short stacking energy: -252.641 Base-Backbone interact. energy: -0.418 local terms energy: -254.362313 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -78.846 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -767.221088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.221088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.221088 (E_RNA) where: Base-Base interactions energy: -517.194 where: short stacking energy: -219.904 Base-Backbone interact. energy: -0.384 local terms energy: -249.642844 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -68.214 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -710.777791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.777791 (E_RNA) where: Base-Base interactions energy: -487.315 where: short stacking energy: -207.087 Base-Backbone interact. energy: -0.622 local terms energy: -222.841181 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -673.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.942032 (E_RNA) where: Base-Base interactions energy: -464.114 where: short stacking energy: -207.250 Base-Backbone interact. energy: -0.926 local terms energy: -208.901408 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -627.673146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.673146 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -175.584 Base-Backbone interact. energy: -2.148 local terms energy: -207.357303 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -49.077 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -570.539532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539532 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -178.049 Base-Backbone interact. energy: 1.141 local terms energy: -193.093026 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -43.563 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -442.576788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.576788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.576788 (E_RNA) where: Base-Base interactions energy: -272.560 where: short stacking energy: -128.235 Base-Backbone interact. energy: 0.644 local terms energy: -170.659959 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -326.771642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.771642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.771642 (E_RNA) where: Base-Base interactions energy: -170.067 where: short stacking energy: -91.707 Base-Backbone interact. energy: 1.106 local terms energy: -157.810959 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -10.778 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -200.593062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.593062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.593062 (E_RNA) where: Base-Base interactions energy: -89.206 where: short stacking energy: -57.921 Base-Backbone interact. energy: 0.561 local terms energy: -111.948103 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: 9.044 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -233.594713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.594713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.594713 (E_RNA) where: Base-Base interactions energy: -118.520 where: short stacking energy: -65.405 Base-Backbone interact. energy: -0.752 local terms energy: -114.322857 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: 6.359 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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -771.809557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.809557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.809557 (E_RNA) where: Base-Base interactions energy: -523.636 where: short stacking energy: -231.659 Base-Backbone interact. energy: -0.980 local terms energy: -247.193469 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -71.636 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -765.044817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.044817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.044817 (E_RNA) where: Base-Base interactions energy: -516.193 where: short stacking energy: -235.901 Base-Backbone interact. energy: -0.178 local terms energy: -248.674120 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -77.481 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -726.970487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.970487 (E_RNA) where: Base-Base interactions energy: -472.876 where: short stacking energy: -226.977 Base-Backbone interact. energy: -0.455 local terms energy: -253.639831 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -69.793 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: 440 Temperature: 1.050000 Total energy: -689.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.386140 (E_RNA) where: Base-Base interactions energy: -462.350 where: short stacking energy: -191.096 Base-Backbone interact. energy: -2.025 local terms energy: -225.011808 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -57.801 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: 440 Temperature: 1.100000 Total energy: -597.409605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409605 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.950 local terms energy: -216.010620 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -608.883469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.883469 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -178.407 Base-Backbone interact. energy: -1.413 local terms energy: -201.555630 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -42.807 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -456.390276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390276 (E_RNA) where: Base-Base interactions energy: -261.491 where: short stacking energy: -145.640 Base-Backbone interact. energy: -1.659 local terms energy: -193.240289 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -38.995 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -345.877001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877001 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -97.326 Base-Backbone interact. energy: 0.256 local terms energy: -157.170482 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -16.212 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -246.027451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.027451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.027451 (E_RNA) where: Base-Base interactions energy: -97.912 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.285 local terms energy: -147.830203 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -210.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.020472 (E_RNA) where: Base-Base interactions energy: -69.701 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.699 local terms energy: -139.620557 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -7.741 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -771.548057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.548057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.548057 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -226.254 Base-Backbone interact. energy: -0.900 local terms energy: -241.208973 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -68.113 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -769.107100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.107100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.107100 (E_RNA) where: Base-Base interactions energy: -513.269 where: short stacking energy: -243.130 Base-Backbone interact. energy: -0.924 local terms energy: -254.914483 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -70.745 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -739.382824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.382824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.382824 (E_RNA) where: Base-Base interactions energy: -495.150 where: short stacking energy: -231.824 Base-Backbone interact. energy: -1.200 local terms energy: -243.032988 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -71.310 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: 441 Temperature: 1.050000 Total energy: -678.809621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.809621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.809621 (E_RNA) where: Base-Base interactions energy: -466.853 where: short stacking energy: -198.011 Base-Backbone interact. energy: 1.384 local terms energy: -213.340271 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -52.241 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: 441 Temperature: 1.100000 Total energy: -579.245959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245959 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -171.419 Base-Backbone interact. energy: -1.950 local terms energy: -208.345766 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -575.090603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090603 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -164.623 Base-Backbone interact. energy: -1.574 local terms energy: -183.231910 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -42.171 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -403.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.054285 (E_RNA) where: Base-Base interactions energy: -250.291 where: short stacking energy: -132.703 Base-Backbone interact. energy: -1.032 local terms energy: -151.732121 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -22.985 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -329.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.644505 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -107.319 Base-Backbone interact. energy: -2.798 local terms energy: -152.714466 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -13.140 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -234.700183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.700183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.700183 (E_RNA) where: Base-Base interactions energy: -109.662 where: short stacking energy: -67.531 Base-Backbone interact. energy: 1.352 local terms energy: -126.390808 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -209.157659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157659 (E_RNA) where: Base-Base interactions energy: -88.044 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.952 local terms energy: -120.162195 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -4.002 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -765.979958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.979958 (E_RNA) where: Base-Base interactions energy: -521.514 where: short stacking energy: -227.330 Base-Backbone interact. energy: -0.499 local terms energy: -243.966490 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -70.905 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -729.831330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.831330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.831330 (E_RNA) where: Base-Base interactions energy: -496.001 where: short stacking energy: -234.013 Base-Backbone interact. energy: -0.712 local terms energy: -233.117933 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -71.184 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -737.826831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.826831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.826831 (E_RNA) where: Base-Base interactions energy: -501.461 where: short stacking energy: -232.807 Base-Backbone interact. energy: -2.059 local terms energy: -234.307597 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -67.374 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: 442 Temperature: 1.050000 Total energy: -710.858766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.858766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.858766 (E_RNA) where: Base-Base interactions energy: -471.413 where: short stacking energy: -205.644 Base-Backbone interact. energy: -4.071 local terms energy: -235.375454 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -63.034 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: 442 Temperature: 1.100000 Total energy: -601.647074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647074 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -179.614 Base-Backbone interact. energy: 0.711 local terms energy: -202.520777 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -587.854505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854505 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -175.054 Base-Backbone interact. energy: -2.727 local terms energy: -188.411860 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -46.286 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -396.205364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.205364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.205364 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -123.200 Base-Backbone interact. energy: -1.184 local terms energy: -166.987193 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -15.323 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -321.073817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.073817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.073817 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -86.189 Base-Backbone interact. energy: -1.249 local terms energy: -154.675271 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -8.609 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -224.424872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424872 (E_RNA) where: Base-Base interactions energy: -106.711 where: short stacking energy: -63.087 Base-Backbone interact. energy: 0.168 local terms energy: -117.881934 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: 9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -212.967020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.967020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.967020 (E_RNA) where: Base-Base interactions energy: -77.343 where: short stacking energy: -60.924 Base-Backbone interact. energy: -1.052 local terms energy: -134.571529 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: 5.059 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -760.194380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.194380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.194380 (E_RNA) where: Base-Base interactions energy: -514.392 where: short stacking energy: -229.147 Base-Backbone interact. energy: -0.412 local terms energy: -245.390188 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -65.441 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -755.773823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.773823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.773823 (E_RNA) where: Base-Base interactions energy: -516.513 where: short stacking energy: -223.292 Base-Backbone interact. energy: -0.470 local terms energy: -238.791532 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -65.099 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -742.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.842641 (E_RNA) where: Base-Base interactions energy: -496.784 where: short stacking energy: -215.162 Base-Backbone interact. energy: -1.827 local terms energy: -244.232120 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -63.751 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: 443 Temperature: 1.050000 Total energy: -688.831578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.831578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.831578 (E_RNA) where: Base-Base interactions energy: -455.428 where: short stacking energy: -207.677 Base-Backbone interact. energy: -2.196 local terms energy: -231.207651 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -57.286 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: 443 Temperature: 1.100000 Total energy: -586.498283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498283 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -162.726 Base-Backbone interact. energy: -1.735 local terms energy: -212.114563 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -593.025296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025296 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.863 local terms energy: -193.345804 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -45.691 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -417.838077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.838077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.838077 (E_RNA) where: Base-Base interactions energy: -258.413 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.028 local terms energy: -159.452297 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -23.267 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -311.768750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.768750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.768750 (E_RNA) where: Base-Base interactions energy: -161.304 where: short stacking energy: -104.241 Base-Backbone interact. energy: -1.039 local terms energy: -149.425150 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -12.366 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -225.087157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.087157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.087157 (E_RNA) where: Base-Base interactions energy: -87.727 where: short stacking energy: -48.049 Base-Backbone interact. energy: 1.340 local terms energy: -138.699746 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: 14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -195.382473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.382473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.382473 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -64.331 Base-Backbone interact. energy: 0.009 local terms energy: -127.650101 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: 4.006 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: 444 Temperature: 0.900000 Total energy: -764.460592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.460592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.460592 (E_RNA) where: Base-Base interactions energy: -513.515 where: short stacking energy: -235.740 Base-Backbone interact. energy: -1.200 local terms energy: -249.745318 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -75.324 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -731.995760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.995760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.995760 (E_RNA) where: Base-Base interactions energy: -488.652 where: short stacking energy: -219.891 Base-Backbone interact. energy: -0.782 local terms energy: -242.562079 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -60.296 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -736.125488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.125488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.125488 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -231.361 Base-Backbone interact. energy: 0.284 local terms energy: -241.355140 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -60.666 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: 444 Temperature: 1.050000 Total energy: -680.133733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.133733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.133733 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -199.054 Base-Backbone interact. energy: -1.139 local terms energy: -218.923812 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -643.850656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.850656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.850656 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -186.898 Base-Backbone interact. energy: -3.221 local terms energy: -223.050034 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -51.130 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -578.066089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066089 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.376 local terms energy: -187.398260 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -49.851 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -397.509746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.509746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.509746 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -133.296 Base-Backbone interact. energy: -1.162 local terms energy: -157.710114 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -19.352 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -304.918451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918451 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -80.098 Base-Backbone interact. energy: 3.801 local terms energy: -152.867366 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: 4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -261.808734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.808734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.808734 (E_RNA) where: Base-Base interactions energy: -126.739 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.644 local terms energy: -134.425867 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -196.702670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.702670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.702670 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -65.931 Base-Backbone interact. energy: 0.984 local terms energy: -130.122557 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -1.190 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: 445 Temperature: 0.900000 Total energy: -753.993430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.993430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.993430 (E_RNA) where: Base-Base interactions energy: -514.554 where: short stacking energy: -238.616 Base-Backbone interact. energy: -1.351 local terms energy: -238.088468 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -69.273 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -745.483781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.483781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.483781 (E_RNA) where: Base-Base interactions energy: -491.937 where: short stacking energy: -228.190 Base-Backbone interact. energy: -0.613 local terms energy: -252.933660 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -74.822 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -719.677299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.677299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.677299 (E_RNA) where: Base-Base interactions energy: -500.797 where: short stacking energy: -207.608 Base-Backbone interact. energy: -0.651 local terms energy: -218.228844 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -61.719 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -690.474106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.474106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.474106 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -195.541 Base-Backbone interact. energy: -1.140 local terms energy: -231.532226 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -57.486 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -665.054239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.054239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.054239 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.683 local terms energy: -221.558503 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -61.096 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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.824472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824472 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -183.711 Base-Backbone interact. energy: -0.947 local terms energy: -203.926589 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -53.138 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -392.025737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025737 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.714 local terms energy: -172.472637 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -19.941 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -318.216807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.216807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.216807 (E_RNA) where: Base-Base interactions energy: -166.143 where: short stacking energy: -84.901 Base-Backbone interact. energy: 1.205 local terms energy: -153.278706 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -6.344 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -266.496875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.496875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.496875 (E_RNA) where: Base-Base interactions energy: -130.527 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.713 local terms energy: -135.256452 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -209.205286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.205286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.205286 (E_RNA) where: Base-Base interactions energy: -77.499 where: short stacking energy: -72.465 Base-Backbone interact. energy: 3.679 local terms energy: -135.385565 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: 11.299 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: 446 Temperature: 0.900000 Total energy: -751.204169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.204169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.204169 (E_RNA) where: Base-Base interactions energy: -506.643 where: short stacking energy: -237.792 Base-Backbone interact. energy: -0.125 local terms energy: -244.436189 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -72.383 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -738.599489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.599489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.599489 (E_RNA) where: Base-Base interactions energy: -506.711 where: short stacking energy: -242.852 Base-Backbone interact. energy: 1.319 local terms energy: -233.207728 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -69.964 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -707.336414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.336414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.336414 (E_RNA) where: Base-Base interactions energy: -476.948 where: short stacking energy: -203.406 Base-Backbone interact. energy: -1.109 local terms energy: -229.279313 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -60.338 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -711.547578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.547578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.547578 (E_RNA) where: Base-Base interactions energy: -477.247 where: short stacking energy: -194.223 Base-Backbone interact. energy: -1.196 local terms energy: -233.104551 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -57.675 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -671.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.317749 (E_RNA) where: Base-Base interactions energy: -456.696 where: short stacking energy: -210.305 Base-Backbone interact. energy: -1.924 local terms energy: -212.698458 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -59.261 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -558.726591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726591 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -163.165 Base-Backbone interact. energy: 0.949 local terms energy: -205.696731 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -53.162 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -400.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.090244 (E_RNA) where: Base-Base interactions energy: -240.359 where: short stacking energy: -123.251 Base-Backbone interact. energy: 1.828 local terms energy: -161.559637 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -17.837 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -313.246248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.246248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.246248 (E_RNA) where: Base-Base interactions energy: -173.254 where: short stacking energy: -92.466 Base-Backbone interact. energy: 0.686 local terms energy: -140.678236 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -1.521 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -206.421073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.421073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.421073 (E_RNA) where: Base-Base interactions energy: -72.831 where: short stacking energy: -60.737 Base-Backbone interact. energy: -1.072 local terms energy: -132.518123 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -3.260 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -220.767829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.767829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.767829 (E_RNA) where: Base-Base interactions energy: -103.055 where: short stacking energy: -61.354 Base-Backbone interact. energy: -1.517 local terms energy: -116.195390 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: 8.338 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: 447 Temperature: 0.900000 Total energy: -752.251441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.251441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.251441 (E_RNA) where: Base-Base interactions energy: -503.435 where: short stacking energy: -236.039 Base-Backbone interact. energy: -0.549 local terms energy: -248.266843 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -70.379 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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -748.246357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.246357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.246357 (E_RNA) where: Base-Base interactions energy: -501.425 where: short stacking energy: -238.504 Base-Backbone interact. energy: -0.216 local terms energy: -246.605287 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -69.538 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -679.676806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.676806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.676806 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -209.359 Base-Backbone interact. energy: -3.626 local terms energy: -229.267184 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -61.125 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -702.804935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.804935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.804935 (E_RNA) where: Base-Base interactions energy: -463.956 where: short stacking energy: -206.832 Base-Backbone interact. energy: -0.023 local terms energy: -238.825937 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -65.479 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -653.808755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.808755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.808755 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -201.047 Base-Backbone interact. energy: 0.354 local terms energy: -222.592407 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -56.986 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -542.787130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787130 (E_RNA) where: Base-Base interactions energy: -339.244 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.491 local terms energy: -203.052166 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -49.642 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -436.434109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.434109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.434109 (E_RNA) where: Base-Base interactions energy: -262.771 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.411 local terms energy: -173.252180 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -30.968 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -299.686766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.686766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.686766 (E_RNA) where: Base-Base interactions energy: -152.912 where: short stacking energy: -101.167 Base-Backbone interact. energy: -2.187 local terms energy: -144.588393 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -19.142 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -260.961038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.961038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.961038 (E_RNA) where: Base-Base interactions energy: -102.728 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.762 local terms energy: -157.471331 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -7.834 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -213.693100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.693100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.693100 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -75.218 Base-Backbone interact. energy: 0.132 local terms energy: -123.123500 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: 4.970 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: 448 Temperature: 0.900000 Total energy: -743.365325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.365325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.365325 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -225.225 Base-Backbone interact. energy: -0.630 local terms energy: -242.941611 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -69.118 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -728.365653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.365653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.365653 (E_RNA) where: Base-Base interactions energy: -489.954 where: short stacking energy: -232.340 Base-Backbone interact. energy: -1.706 local terms energy: -236.705934 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -71.122 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -719.841297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.841297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.841297 (E_RNA) where: Base-Base interactions energy: -503.192 where: short stacking energy: -202.886 Base-Backbone interact. energy: -0.534 local terms energy: -216.115776 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -55.069 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -686.248118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.248118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.248118 (E_RNA) where: Base-Base interactions energy: -460.262 where: short stacking energy: -215.131 Base-Backbone interact. energy: 0.561 local terms energy: -226.547515 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -63.382 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -650.860722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.860722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.860722 (E_RNA) where: Base-Base interactions energy: -446.368 where: short stacking energy: -174.479 Base-Backbone interact. energy: -2.245 local terms energy: -202.248147 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -47.477 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -501.834137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.834137 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.198 local terms energy: -191.214814 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -44.690 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -316.057706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.057706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.057706 (E_RNA) where: Base-Base interactions energy: -167.679 where: short stacking energy: -100.888 Base-Backbone interact. energy: -0.866 local terms energy: -147.513216 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -13.742 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -413.731286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.731286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.731286 (E_RNA) where: Base-Base interactions energy: -249.276 where: short stacking energy: -127.890 Base-Backbone interact. energy: -1.394 local terms energy: -163.061863 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -21.643 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -216.022461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.022461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.022461 (E_RNA) where: Base-Base interactions energy: -89.221 where: short stacking energy: -81.875 Base-Backbone interact. energy: -1.205 local terms energy: -125.597258 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: 2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -226.106091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.106091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.106091 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -50.646 Base-Backbone interact. energy: -1.934 local terms energy: -131.245256 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: 11.274 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: 449 Temperature: 0.900000 Total energy: -744.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.216812 (E_RNA) where: Base-Base interactions energy: -502.089 where: short stacking energy: -235.721 Base-Backbone interact. energy: -1.307 local terms energy: -240.820769 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -69.595 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -721.510569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.510569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.510569 (E_RNA) where: Base-Base interactions energy: -487.160 where: short stacking energy: -221.253 Base-Backbone interact. energy: -0.057 local terms energy: -234.293360 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -60.863 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -724.932731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.932731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.932731 (E_RNA) where: Base-Base interactions energy: -496.108 where: short stacking energy: -205.109 Base-Backbone interact. energy: -0.304 local terms energy: -228.519971 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -65.253 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: 449 Temperature: 1.050000 Total energy: -649.737990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.737990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.737990 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -192.358 Base-Backbone interact. energy: -0.715 local terms energy: -217.211210 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -656.746544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.746544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.746544 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -191.231 Base-Backbone interact. energy: -2.296 local terms energy: -212.984621 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -59.398 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -475.610750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.610750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.610750 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -161.207 Base-Backbone interact. energy: 0.406 local terms energy: -174.677540 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -36.442 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -353.257824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.257824 (E_RNA) where: Base-Base interactions energy: -198.136 where: short stacking energy: -90.176 Base-Backbone interact. energy: 1.956 local terms energy: -157.078204 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -6.330 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -409.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.599943 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -132.947 Base-Backbone interact. energy: 2.221 local terms energy: -170.720382 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -27.831 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -239.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.887761 (E_RNA) where: Base-Base interactions energy: -105.683 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.209 local terms energy: -133.996009 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -202.114282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.114282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.114282 (E_RNA) where: Base-Base interactions energy: -79.598 where: short stacking energy: -68.139 Base-Backbone interact. energy: 0.378 local terms energy: -122.894110 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: 3.017 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: 450 Temperature: 0.900000 Total energy: -746.053192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.053192 (E_RNA) where: Base-Base interactions energy: -493.965 where: short stacking energy: -219.519 Base-Backbone interact. energy: -0.622 local terms energy: -251.466396 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -72.155 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -727.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.853790 (E_RNA) where: Base-Base interactions energy: -486.155 where: short stacking energy: -228.281 Base-Backbone interact. energy: -0.499 local terms energy: -241.200444 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -65.834 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -739.001528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.001528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.001528 (E_RNA) where: Base-Base interactions energy: -498.969 where: short stacking energy: -220.367 Base-Backbone interact. energy: -0.142 local terms energy: -239.890570 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -68.458 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: 450 Temperature: 1.050000 Total energy: -673.296432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.296432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.296432 (E_RNA) where: Base-Base interactions energy: -458.150 where: short stacking energy: -185.727 Base-Backbone interact. energy: -0.650 local terms energy: -214.496991 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -647.362541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.362541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.362541 (E_RNA) where: Base-Base interactions energy: -449.683 where: short stacking energy: -193.832 Base-Backbone interact. energy: 1.318 local terms energy: -198.997449 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -57.446 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -470.096260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.096260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.096260 (E_RNA) where: Base-Base interactions energy: -287.992 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.262 local terms energy: -181.841908 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -32.879 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -449.786778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.786778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786778 (E_RNA) where: Base-Base interactions energy: -279.282 where: short stacking energy: -139.503 Base-Backbone interact. energy: -1.154 local terms energy: -169.350741 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -26.130 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -333.768155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.768155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.768155 (E_RNA) where: Base-Base interactions energy: -178.552 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.605 local terms energy: -154.611930 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -11.224 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -224.345600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.345600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.345600 (E_RNA) where: Base-Base interactions energy: -79.393 where: short stacking energy: -71.402 Base-Backbone interact. energy: 0.842 local terms energy: -145.795157 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -220.558551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.558551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.558551 (E_RNA) where: Base-Base interactions energy: -93.600 where: short stacking energy: -63.589 Base-Backbone interact. energy: -1.816 local terms energy: -125.143450 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: 9.742 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: 451 Temperature: 0.900000 Total energy: -755.566195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.566195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.566195 (E_RNA) where: Base-Base interactions energy: -517.235 where: short stacking energy: -236.941 Base-Backbone interact. energy: -0.092 local terms energy: -238.239212 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -743.459320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.459320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.459320 (E_RNA) where: Base-Base interactions energy: -507.991 where: short stacking energy: -215.150 Base-Backbone interact. energy: -0.272 local terms energy: -235.195487 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -60.700 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -702.555929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.555929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.555929 (E_RNA) where: Base-Base interactions energy: -474.363 where: short stacking energy: -211.673 Base-Backbone interact. energy: -1.206 local terms energy: -226.986134 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -63.259 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -660.470187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.470187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.470187 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -208.648 Base-Backbone interact. energy: 0.580 local terms energy: -211.270595 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -56.121 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -664.992639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.992639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.992639 (E_RNA) where: Base-Base interactions energy: -452.862 where: short stacking energy: -192.508 Base-Backbone interact. energy: -0.786 local terms energy: -211.345191 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -51.536 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -507.725166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.725166 (E_RNA) where: Base-Base interactions energy: -309.316 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.185 local terms energy: -198.223760 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.521 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -437.883531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.883531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.883531 (E_RNA) where: Base-Base interactions energy: -272.167 where: short stacking energy: -151.161 Base-Backbone interact. energy: 0.452 local terms energy: -166.168176 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -35.314 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -241.884801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.884801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.884801 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.967 local terms energy: -159.843232 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -12.456 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -313.510979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.510979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.510979 (E_RNA) where: Base-Base interactions energy: -157.963 where: short stacking energy: -99.253 Base-Backbone interact. energy: -1.038 local terms energy: -154.510119 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -203.914846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.914846 (E_RNA) where: Base-Base interactions energy: -82.368 where: short stacking energy: -67.610 Base-Backbone interact. energy: 1.620 local terms energy: -123.167099 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: 3.061 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: 452 Temperature: 0.900000 Total energy: -753.196102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.196102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.196102 (E_RNA) where: Base-Base interactions energy: -521.434 where: short stacking energy: -222.836 Base-Backbone interact. energy: -0.747 local terms energy: -231.015734 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -65.988 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -740.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259641 (E_RNA) where: Base-Base interactions energy: -509.018 where: short stacking energy: -228.313 Base-Backbone interact. energy: -0.642 local terms energy: -230.599942 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -66.196 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -693.206296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.206296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.206296 (E_RNA) where: Base-Base interactions energy: -465.156 where: short stacking energy: -216.569 Base-Backbone interact. energy: 0.355 local terms energy: -228.405358 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -65.729 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -656.678772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.678772 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -199.457 Base-Backbone interact. energy: -0.532 local terms energy: -223.290246 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -54.760 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -630.873243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.873243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.873243 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -178.338 Base-Backbone interact. energy: -0.764 local terms energy: -205.699820 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -49.000 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -495.864783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.864783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.864783 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.474 local terms energy: -190.240634 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -38.848 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -447.605593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.605593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.605593 (E_RNA) where: Base-Base interactions energy: -280.593 where: short stacking energy: -131.477 Base-Backbone interact. energy: -0.763 local terms energy: -166.249154 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -30.423 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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -240.472603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.472603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.472603 (E_RNA) where: Base-Base interactions energy: -90.237 where: short stacking energy: -72.264 Base-Backbone interact. energy: -0.345 local terms energy: -149.891016 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -7.165 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -205.271513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.271513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.271513 (E_RNA) where: Base-Base interactions energy: -96.262 where: short stacking energy: -75.231 Base-Backbone interact. energy: -1.836 local terms energy: -107.172874 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: 2.857 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: 452 Temperature: 1.350000 Total energy: -271.300865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.300865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.300865 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -83.873 Base-Backbone interact. energy: 1.311 local terms energy: -129.371910 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -7.727 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: 453 Temperature: 0.900000 Total energy: -762.782253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.782253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.782253 (E_RNA) where: Base-Base interactions energy: -514.228 where: short stacking energy: -236.645 Base-Backbone interact. energy: -0.842 local terms energy: -247.711746 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -72.611 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -748.562471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.562471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.562471 (E_RNA) where: Base-Base interactions energy: -517.240 where: short stacking energy: -240.748 Base-Backbone interact. energy: -0.030 local terms energy: -231.292975 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -68.532 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -704.462746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.462746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.462746 (E_RNA) where: Base-Base interactions energy: -489.930 where: short stacking energy: -227.977 Base-Backbone interact. energy: 0.139 local terms energy: -214.672098 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -61.054 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -664.399826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.399826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.399826 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -200.617 Base-Backbone interact. energy: 0.673 local terms energy: -214.407133 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -60.664 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -626.667787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.667787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.667787 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -177.681 Base-Backbone interact. energy: -0.518 local terms energy: -204.298713 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -506.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088440 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.455 local terms energy: -173.712280 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.194 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -433.464478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.464478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.464478 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -121.105 Base-Backbone interact. energy: 0.372 local terms energy: -176.616389 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -27.985 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -294.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.586680 (E_RNA) where: Base-Base interactions energy: -159.483 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.866 local terms energy: -134.238107 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 4.254 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -223.256538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.256538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.256538 (E_RNA) where: Base-Base interactions energy: -76.356 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.141 local terms energy: -146.759700 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -8.146 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: 453 Temperature: 1.350000 Total energy: -262.129857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129857 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -72.176 Base-Backbone interact. energy: 3.121 local terms energy: -113.496829 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: 2.121 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: 454 Temperature: 0.900000 Total energy: -763.832683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.832683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.832683 (E_RNA) where: Base-Base interactions energy: -512.721 where: short stacking energy: -240.239 Base-Backbone interact. energy: -0.597 local terms energy: -250.514394 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -71.264 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -724.475251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.475251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.475251 (E_RNA) where: Base-Base interactions energy: -490.699 where: short stacking energy: -208.484 Base-Backbone interact. energy: -0.097 local terms energy: -233.679576 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -61.511 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -711.787654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.787654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.787654 (E_RNA) where: Base-Base interactions energy: -471.322 where: short stacking energy: -218.635 Base-Backbone interact. energy: -1.004 local terms energy: -239.461928 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -64.791 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -673.728520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.728520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.728520 (E_RNA) where: Base-Base interactions energy: -457.839 where: short stacking energy: -201.138 Base-Backbone interact. energy: 0.087 local terms energy: -215.976778 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.539 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -619.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.844721 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -173.274 Base-Backbone interact. energy: 0.161 local terms energy: -203.516956 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -51.295 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -472.171139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.171139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.171139 (E_RNA) where: Base-Base interactions energy: -288.715 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.305 local terms energy: -183.151832 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -37.160 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -430.656000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.656000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.656000 (E_RNA) where: Base-Base interactions energy: -266.079 where: short stacking energy: -141.182 Base-Backbone interact. energy: 1.995 local terms energy: -166.572246 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -25.794 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -310.007769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.007769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.007769 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -92.532 Base-Backbone interact. energy: 1.445 local terms energy: -133.052738 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -11.542 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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -304.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.725760 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -86.121 Base-Backbone interact. energy: 0.299 local terms energy: -122.602948 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -241.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.804748 (E_RNA) where: Base-Base interactions energy: -107.199 where: short stacking energy: -81.983 Base-Backbone interact. energy: 3.374 local terms energy: -137.980142 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -5.562 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: 455 Temperature: 0.900000 Total energy: -765.495031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.495031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.495031 (E_RNA) where: Base-Base interactions energy: -518.786 where: short stacking energy: -234.268 Base-Backbone interact. energy: -0.343 local terms energy: -246.366150 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -71.673 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -745.868541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.868541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.868541 (E_RNA) where: Base-Base interactions energy: -497.686 where: short stacking energy: -214.946 Base-Backbone interact. energy: 0.090 local terms energy: -248.272798 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -63.700 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -702.768194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.768194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.768194 (E_RNA) where: Base-Base interactions energy: -472.250 where: short stacking energy: -224.698 Base-Backbone interact. energy: -0.230 local terms energy: -230.287747 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -66.326 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -682.341106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.341106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.341106 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -199.461 Base-Backbone interact. energy: -1.952 local terms energy: -235.892567 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -54.408 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -607.891491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.891491 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -188.408 Base-Backbone interact. energy: -0.540 local terms energy: -208.726138 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -49.081 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -488.383656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.383656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383656 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -152.831 Base-Backbone interact. energy: 0.120 local terms energy: -190.554394 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -37.112 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -451.646996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.646996 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -128.016 Base-Backbone interact. energy: -1.427 local terms energy: -202.961965 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -39.091 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -296.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.551551 (E_RNA) where: Base-Base interactions energy: -154.183 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.215 local terms energy: -142.153273 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -7.275 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -279.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.364929 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -81.548 Base-Backbone interact. energy: -1.285 local terms energy: -146.371965 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -197.072499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.072499 (E_RNA) where: Base-Base interactions energy: -90.389 where: short stacking energy: -81.691 Base-Backbone interact. energy: -0.041 local terms energy: -106.642321 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -2.086 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: 456 Temperature: 0.900000 Total energy: -760.798595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.798595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.798595 (E_RNA) where: Base-Base interactions energy: -501.418 where: short stacking energy: -234.474 Base-Backbone interact. energy: -0.806 local terms energy: -258.574405 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -71.846 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -738.474461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.474461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.474461 (E_RNA) where: Base-Base interactions energy: -515.294 where: short stacking energy: -224.341 Base-Backbone interact. energy: -0.387 local terms energy: -222.792791 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -67.093 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -716.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.495492 (E_RNA) where: Base-Base interactions energy: -489.588 where: short stacking energy: -230.235 Base-Backbone interact. energy: -0.249 local terms energy: -226.658471 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -67.292 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -693.777011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.777011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.777011 (E_RNA) where: Base-Base interactions energy: -462.040 where: short stacking energy: -210.702 Base-Backbone interact. energy: -3.431 local terms energy: -228.306661 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -64.446 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -606.608918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.608918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608918 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -186.316 Base-Backbone interact. energy: -1.836 local terms energy: -197.880176 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -47.663 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -491.497087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.497087 (E_RNA) where: Base-Base interactions energy: -304.091 where: short stacking energy: -138.572 Base-Backbone interact. energy: 0.327 local terms energy: -187.733132 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -466.566079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.566079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.566079 (E_RNA) where: Base-Base interactions energy: -290.136 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.480 local terms energy: -175.950387 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -36.473 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -364.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.590575 (E_RNA) where: Base-Base interactions energy: -227.092 where: short stacking energy: -111.133 Base-Backbone interact. energy: 0.184 local terms energy: -137.682583 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -17.207 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -255.731731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.731731 (E_RNA) where: Base-Base interactions energy: -118.646 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.612 local terms energy: -136.473836 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -214.490430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.490430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.490430 (E_RNA) where: Base-Base interactions energy: -86.235 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.829 local terms energy: -127.426722 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: 2.668 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: 457 Temperature: 0.900000 Total energy: -747.349573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.349573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.349573 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -223.790 Base-Backbone interact. energy: -0.456 local terms energy: -248.278691 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -740.431349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.431349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.431349 (E_RNA) where: Base-Base interactions energy: -506.272 where: short stacking energy: -221.595 Base-Backbone interact. energy: 0.196 local terms energy: -234.355517 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -63.978 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -709.261743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.261743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.261743 (E_RNA) where: Base-Base interactions energy: -481.411 where: short stacking energy: -224.289 Base-Backbone interact. energy: -1.063 local terms energy: -226.787606 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -63.018 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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -668.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.283706 (E_RNA) where: Base-Base interactions energy: -443.809 where: short stacking energy: -196.896 Base-Backbone interact. energy: -2.066 local terms energy: -222.408819 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -56.095 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -596.890117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890117 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -177.937 Base-Backbone interact. energy: 2.257 local terms energy: -191.523683 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -46.491 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -526.003323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003323 (E_RNA) where: Base-Base interactions energy: -316.288 where: short stacking energy: -177.391 Base-Backbone interact. energy: -0.250 local terms energy: -209.465364 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -53.006 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -460.289457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.289457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289457 (E_RNA) where: Base-Base interactions energy: -276.809 where: short stacking energy: -117.296 Base-Backbone interact. energy: -2.446 local terms energy: -181.034660 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -28.980 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -363.388973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.388973 (E_RNA) where: Base-Base interactions energy: -222.893 where: short stacking energy: -108.668 Base-Backbone interact. energy: -1.414 local terms energy: -139.081349 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -6.254 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -255.064784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.064784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.064784 (E_RNA) where: Base-Base interactions energy: -111.854 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.173 local terms energy: -143.037117 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -209.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.608255 (E_RNA) where: Base-Base interactions energy: -75.031 where: short stacking energy: -46.864 Base-Backbone interact. energy: -1.843 local terms energy: -132.734533 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: 12.579 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: 458 Temperature: 0.900000 Total energy: -774.514376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.514376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.514376 (E_RNA) where: Base-Base interactions energy: -520.747 where: short stacking energy: -233.181 Base-Backbone interact. energy: -0.765 local terms energy: -253.002623 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -75.356 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -740.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.441353 (E_RNA) where: Base-Base interactions energy: -516.915 where: short stacking energy: -217.989 Base-Backbone interact. energy: 0.609 local terms energy: -224.134696 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -64.557 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -717.672876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.672876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.672876 (E_RNA) where: Base-Base interactions energy: -485.584 where: short stacking energy: -230.898 Base-Backbone interact. energy: -0.195 local terms energy: -231.893708 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -731.821998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.821998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.821998 (E_RNA) where: Base-Base interactions energy: -501.023 where: short stacking energy: -215.671 Base-Backbone interact. energy: -0.891 local terms energy: -229.908086 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -64.517 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -622.177469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.177469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.177469 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -186.657 Base-Backbone interact. energy: -1.219 local terms energy: -205.723546 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -48.038 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -514.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789422 (E_RNA) where: Base-Base interactions energy: -314.713 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.454 local terms energy: -199.622594 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -41.392 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -495.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.134481 (E_RNA) where: Base-Base interactions energy: -309.636 where: short stacking energy: -150.071 Base-Backbone interact. energy: 0.251 local terms energy: -185.749273 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.948 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -295.121771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.121771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.121771 (E_RNA) where: Base-Base interactions energy: -140.305 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.262 local terms energy: -154.554640 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -13.146 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -235.849489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.849489 (E_RNA) where: Base-Base interactions energy: -93.659 where: short stacking energy: -71.770 Base-Backbone interact. energy: 0.874 local terms energy: -143.065063 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -5.204 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -217.825271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.825271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.825271 (E_RNA) where: Base-Base interactions energy: -99.143 where: short stacking energy: -59.971 Base-Backbone interact. energy: 1.965 local terms energy: -120.646951 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: 4.399 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: 459 Temperature: 0.900000 Total energy: -756.741741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.741741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.741741 (E_RNA) where: Base-Base interactions energy: -506.336 where: short stacking energy: -224.891 Base-Backbone interact. energy: -1.238 local terms energy: -249.168583 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -65.288 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -739.242644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.242644 (E_RNA) where: Base-Base interactions energy: -509.161 where: short stacking energy: -214.222 Base-Backbone interact. energy: -0.197 local terms energy: -229.884761 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -64.498 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -685.638835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.638835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.638835 (E_RNA) where: Base-Base interactions energy: -455.422 where: short stacking energy: -211.027 Base-Backbone interact. energy: -1.376 local terms energy: -228.840041 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -712.380349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.380349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.380349 (E_RNA) where: Base-Base interactions energy: -495.894 where: short stacking energy: -213.210 Base-Backbone interact. energy: -1.053 local terms energy: -215.433806 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -56.549 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -625.768604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.768604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.768604 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -184.357 Base-Backbone interact. energy: -1.345 local terms energy: -191.563861 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -43.460 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: 459 Temperature: 1.150000 Total energy: -519.962966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962966 (E_RNA) where: Base-Base interactions energy: -327.034 where: short stacking energy: -167.100 Base-Backbone interact. energy: 1.632 local terms energy: -194.560309 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -39.384 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -495.665320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.665320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.665320 (E_RNA) where: Base-Base interactions energy: -314.639 where: short stacking energy: -172.890 Base-Backbone interact. energy: 0.180 local terms energy: -181.206313 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -307.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.323621 (E_RNA) where: Base-Base interactions energy: -153.563 where: short stacking energy: -85.289 Base-Backbone interact. energy: -2.139 local terms energy: -151.622034 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -14.386 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -269.031702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.031702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.031702 (E_RNA) where: Base-Base interactions energy: -136.274 where: short stacking energy: -79.667 Base-Backbone interact. energy: -1.491 local terms energy: -131.267174 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -5.653 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: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -203.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.275186 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -75.998 Base-Backbone interact. energy: -1.109 local terms energy: -118.523148 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: 6.238 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: 460 Temperature: 0.900000 Total energy: -746.100777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.100777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.100777 (E_RNA) where: Base-Base interactions energy: -504.524 where: short stacking energy: -245.225 Base-Backbone interact. energy: -0.132 local terms energy: -241.444324 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -71.212 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -744.123421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.123421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.123421 (E_RNA) where: Base-Base interactions energy: -498.340 where: short stacking energy: -211.541 Base-Backbone interact. energy: -1.669 local terms energy: -244.114122 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -67.117 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -727.683362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.683362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.683362 (E_RNA) where: Base-Base interactions energy: -503.769 where: short stacking energy: -228.458 Base-Backbone interact. energy: -0.582 local terms energy: -223.332767 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -55.818 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -684.013276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.013276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.013276 (E_RNA) where: Base-Base interactions energy: -468.117 where: short stacking energy: -193.999 Base-Backbone interact. energy: -2.171 local terms energy: -213.725839 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.513 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -588.615569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615569 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -170.771 Base-Backbone interact. energy: 0.060 local terms energy: -211.555055 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -41.163 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: 460 Temperature: 1.150000 Total energy: -513.582376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.582376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.582376 (E_RNA) where: Base-Base interactions energy: -323.470 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.463 local terms energy: -189.649135 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -40.350 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: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -485.085001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.085001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085001 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -154.418 Base-Backbone interact. energy: -1.105 local terms energy: -189.614701 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -39.306 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -291.338703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.338703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.338703 (E_RNA) where: Base-Base interactions energy: -143.540 where: short stacking energy: -97.534 Base-Backbone interact. energy: -0.823 local terms energy: -146.975933 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -17.468 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -260.900326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.900326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.900326 (E_RNA) where: Base-Base interactions energy: -114.838 where: short stacking energy: -81.324 Base-Backbone interact. energy: 1.199 local terms energy: -147.261241 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -13.864 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -204.210425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.210425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.210425 (E_RNA) where: Base-Base interactions energy: -82.355 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.752 local terms energy: -121.103356 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: 10.912 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: 461 Temperature: 0.900000 Total energy: -732.336801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.336801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.336801 (E_RNA) where: Base-Base interactions energy: -492.940 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.878 local terms energy: -238.519506 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -69.180 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -746.729383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.729383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.729383 (E_RNA) where: Base-Base interactions energy: -514.135 where: short stacking energy: -235.067 Base-Backbone interact. energy: -0.136 local terms energy: -232.458371 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -68.320 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -717.851391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.851391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.851391 (E_RNA) where: Base-Base interactions energy: -501.484 where: short stacking energy: -212.509 Base-Backbone interact. energy: -0.455 local terms energy: -215.912706 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -65.694 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -658.868893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.868893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.868893 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -206.989 Base-Backbone interact. energy: -3.623 local terms energy: -217.383244 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -57.995 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.695057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695057 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -179.186 Base-Backbone interact. energy: 3.231 local terms energy: -214.751212 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -52.265 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -525.244335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244335 (E_RNA) where: Base-Base interactions energy: -326.429 where: short stacking energy: -165.155 Base-Backbone interact. energy: 0.349 local terms energy: -199.164958 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -39.872 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -499.051843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051843 (E_RNA) where: Base-Base interactions energy: -314.645 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.455 local terms energy: -183.952011 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -41.141 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -324.934059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.934059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.934059 (E_RNA) where: Base-Base interactions energy: -167.865 where: short stacking energy: -109.543 Base-Backbone interact. energy: -1.219 local terms energy: -155.850034 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -21.728 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -252.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.089891 (E_RNA) where: Base-Base interactions energy: -136.741 where: short stacking energy: -80.029 Base-Backbone interact. energy: -0.133 local terms energy: -115.215819 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -0.220 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -232.687136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.687136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687136 (E_RNA) where: Base-Base interactions energy: -92.735 where: short stacking energy: -77.272 Base-Backbone interact. energy: 1.114 local terms energy: -141.065613 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: 1.336 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: 462 Temperature: 0.900000 Total energy: -753.097385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.097385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.097385 (E_RNA) where: Base-Base interactions energy: -509.090 where: short stacking energy: -226.092 Base-Backbone interact. energy: -0.253 local terms energy: -243.754062 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -68.108 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -746.816835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.816835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816835 (E_RNA) where: Base-Base interactions energy: -501.604 where: short stacking energy: -220.615 Base-Backbone interact. energy: -0.797 local terms energy: -244.416215 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -744.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.275615 (E_RNA) where: Base-Base interactions energy: -514.123 where: short stacking energy: -221.944 Base-Backbone interact. energy: -0.411 local terms energy: -229.741898 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -69.727 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -679.735535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.735535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.735535 (E_RNA) where: Base-Base interactions energy: -452.854 where: short stacking energy: -212.463 Base-Backbone interact. energy: -1.383 local terms energy: -225.498853 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -62.144 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: 462 Temperature: 1.100000 Total energy: -528.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309389 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.547 local terms energy: -207.311331 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -55.117 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.729405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.729405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729405 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.868 local terms energy: -196.227277 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.718 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -499.321407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.321407 (E_RNA) where: Base-Base interactions energy: -303.271 where: short stacking energy: -141.813 Base-Backbone interact. energy: -1.141 local terms energy: -194.910218 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.406 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -308.652550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.652550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.652550 (E_RNA) where: Base-Base interactions energy: -159.011 where: short stacking energy: -92.101 Base-Backbone interact. energy: -0.819 local terms energy: -148.822898 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -13.263 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -216.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.691729 (E_RNA) where: Base-Base interactions energy: -77.847 where: short stacking energy: -77.847 Base-Backbone interact. energy: 0.441 local terms energy: -139.286093 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -195.785405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.785405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.785405 (E_RNA) where: Base-Base interactions energy: -94.370 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.632 local terms energy: -100.783148 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -2.354 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: 463 Temperature: 0.900000 Total energy: -750.273385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.273385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.273385 (E_RNA) where: Base-Base interactions energy: -513.763 where: short stacking energy: -236.166 Base-Backbone interact. energy: -0.714 local terms energy: -235.796979 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -67.060 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -745.637138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.637138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.637138 (E_RNA) where: Base-Base interactions energy: -487.643 where: short stacking energy: -230.457 Base-Backbone interact. energy: 1.172 local terms energy: -259.165963 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -72.071 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -729.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.777618 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -213.710 Base-Backbone interact. energy: -1.554 local terms energy: -234.910920 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -67.933 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -677.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.616397 (E_RNA) where: Base-Base interactions energy: -464.022 where: short stacking energy: -206.071 Base-Backbone interact. energy: -0.824 local terms energy: -212.770982 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -61.211 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: 463 Temperature: 1.100000 Total energy: -512.292491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.292491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.292491 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.719 local terms energy: -199.745506 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -35.844 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -584.769857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769857 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -173.568 Base-Backbone interact. energy: -2.131 local terms energy: -222.361248 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -50.835 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -471.824703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.824703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.824703 (E_RNA) where: Base-Base interactions energy: -316.634 where: short stacking energy: -144.515 Base-Backbone interact. energy: 0.216 local terms energy: -155.406703 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -21.735 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -293.948536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.948536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.948536 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -80.926 Base-Backbone interact. energy: 3.151 local terms energy: -153.037743 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -6.235 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -236.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.625803 (E_RNA) where: Base-Base interactions energy: -95.812 where: short stacking energy: -62.479 Base-Backbone interact. energy: -2.125 local terms energy: -138.689118 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: 6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -207.701458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.701458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.701458 (E_RNA) where: Base-Base interactions energy: -74.618 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.694 local terms energy: -132.389304 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: 5.454 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: 464 Temperature: 0.900000 Total energy: -750.265551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.265551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.265551 (E_RNA) where: Base-Base interactions energy: -519.269 where: short stacking energy: -234.282 Base-Backbone interact. energy: -2.344 local terms energy: -228.651844 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -66.818 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -755.125213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.125213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.125213 (E_RNA) where: Base-Base interactions energy: -508.566 where: short stacking energy: -246.920 Base-Backbone interact. energy: -0.523 local terms energy: -246.036179 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -74.217 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -678.521898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.521898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.521898 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -183.589 Base-Backbone interact. energy: -2.556 local terms energy: -233.016383 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -53.191 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -690.883801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.883801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.883801 (E_RNA) where: Base-Base interactions energy: -475.438 where: short stacking energy: -186.684 Base-Backbone interact. energy: 1.281 local terms energy: -216.726447 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -61.096 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -549.919679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919679 (E_RNA) where: Base-Base interactions energy: -348.650 where: short stacking energy: -165.398 Base-Backbone interact. energy: -2.738 local terms energy: -198.531611 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -35.860 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -484.404396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404396 (E_RNA) where: Base-Base interactions energy: -294.941 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.803 local terms energy: -188.659510 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -34.993 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -441.892286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.892286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.892286 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.638 local terms energy: -174.277127 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -25.531 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -303.759123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.759123 (E_RNA) where: Base-Base interactions energy: -153.158 where: short stacking energy: -89.499 Base-Backbone interact. energy: 2.610 local terms energy: -153.211385 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -7.359 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -204.316924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.316924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316924 (E_RNA) where: Base-Base interactions energy: -65.794 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.488 local terms energy: -138.034980 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: 8.312 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -214.634235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.634235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.634235 (E_RNA) where: Base-Base interactions energy: -82.557 where: short stacking energy: -70.808 Base-Backbone interact. energy: 0.066 local terms energy: -132.143315 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: 2.379 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: 465 Temperature: 0.900000 Total energy: -760.019989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.019989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.019989 (E_RNA) where: Base-Base interactions energy: -500.138 where: short stacking energy: -234.511 Base-Backbone interact. energy: -0.549 local terms energy: -259.333417 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -69.214 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -754.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.941055 (E_RNA) where: Base-Base interactions energy: -513.204 where: short stacking energy: -231.890 Base-Backbone interact. energy: -1.105 local terms energy: -240.631956 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -65.920 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -693.349939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.349939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349939 (E_RNA) where: Base-Base interactions energy: -466.659 where: short stacking energy: -205.685 Base-Backbone interact. energy: 0.112 local terms energy: -226.803388 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -59.766 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -710.338589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.338589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.338589 (E_RNA) where: Base-Base interactions energy: -487.290 where: short stacking energy: -214.618 Base-Backbone interact. energy: -2.041 local terms energy: -221.007514 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -62.023 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -574.494271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494271 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.494 local terms energy: -188.280028 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -42.734 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: 465 Temperature: 1.150000 Total energy: -504.806002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806002 (E_RNA) where: Base-Base interactions energy: -317.299 where: short stacking energy: -136.737 Base-Backbone interact. energy: -2.415 local terms energy: -185.091984 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -25.270 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -463.859023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.859023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.859023 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -149.064 Base-Backbone interact. energy: -1.103 local terms energy: -168.761129 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -32.213 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -307.554992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.554992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554992 (E_RNA) where: Base-Base interactions energy: -166.575 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.297 local terms energy: -140.682197 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -13.001 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -215.110178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.110178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.110178 (E_RNA) where: Base-Base interactions energy: -96.112 where: short stacking energy: -85.759 Base-Backbone interact. energy: -1.327 local terms energy: -117.672016 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -4.088 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -217.495037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.495037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.495037 (E_RNA) where: Base-Base interactions energy: -62.876 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.820 local terms energy: -153.798985 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: 1.751 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: 466 Temperature: 0.900000 Total energy: -760.421505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.421505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.421505 (E_RNA) where: Base-Base interactions energy: -514.266 where: short stacking energy: -230.542 Base-Backbone interact. energy: -0.437 local terms energy: -245.718934 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -70.598 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -727.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.345548 (E_RNA) where: Base-Base interactions energy: -486.826 where: short stacking energy: -220.079 Base-Backbone interact. energy: -0.604 local terms energy: -239.914938 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -61.860 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -730.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697518 (E_RNA) where: Base-Base interactions energy: -498.570 where: short stacking energy: -219.000 Base-Backbone interact. energy: -1.039 local terms energy: -231.089349 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -70.518 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -660.520451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.520451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.520451 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -194.768 Base-Backbone interact. energy: 2.445 local terms energy: -217.261096 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -49.263 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -599.383004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383004 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -169.760 Base-Backbone interact. energy: -1.797 local terms energy: -212.140702 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -51.352 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -483.094786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094786 (E_RNA) where: Base-Base interactions energy: -292.118 where: short stacking energy: -131.030 Base-Backbone interact. energy: 0.398 local terms energy: -191.374692 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -26.581 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -483.103066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103066 (E_RNA) where: Base-Base interactions energy: -298.574 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.636 local terms energy: -183.893961 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -357.152258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.152258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152258 (E_RNA) where: Base-Base interactions energy: -212.926 where: short stacking energy: -111.705 Base-Backbone interact. energy: 1.840 local terms energy: -146.066527 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -17.425 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -210.386248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386248 (E_RNA) where: Base-Base interactions energy: -70.752 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.319 local terms energy: -139.315295 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -3.203 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -187.204593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.204593 (E_RNA) where: Base-Base interactions energy: -63.984 where: short stacking energy: -55.200 Base-Backbone interact. energy: 0.494 local terms energy: -123.714954 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: 4.588 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: 467 Temperature: 0.900000 Total energy: -762.256337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.256337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.256337 (E_RNA) where: Base-Base interactions energy: -515.954 where: short stacking energy: -232.045 Base-Backbone interact. energy: -0.422 local terms energy: -245.880653 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -73.076 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -738.929717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.929717 (E_RNA) where: Base-Base interactions energy: -508.443 where: short stacking energy: -219.686 Base-Backbone interact. energy: -1.071 local terms energy: -229.416224 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -66.293 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -722.663757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.663757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.663757 (E_RNA) where: Base-Base interactions energy: -492.626 where: short stacking energy: -220.332 Base-Backbone interact. energy: -0.480 local terms energy: -229.557584 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -67.683 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -630.120891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.120891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.120891 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -174.204 Base-Backbone interact. energy: 0.266 local terms energy: -216.131132 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -48.216 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -579.654484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.654484 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -173.130 Base-Backbone interact. energy: 0.733 local terms energy: -198.044159 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -45.622 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -478.453612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.453612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.453612 (E_RNA) where: Base-Base interactions energy: -300.671 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.352 local terms energy: -177.430959 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -32.778 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -467.623468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.623468 (E_RNA) where: Base-Base interactions energy: -306.938 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.263 local terms energy: -160.422356 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -21.623 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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -331.288729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.288729 (E_RNA) where: Base-Base interactions energy: -172.702 where: short stacking energy: -86.058 Base-Backbone interact. energy: -1.450 local terms energy: -157.137085 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -5.114 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -226.670476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.670476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670476 (E_RNA) where: Base-Base interactions energy: -98.845 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.734 local terms energy: -127.091465 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -7.982 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -205.468577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.468577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.468577 (E_RNA) where: Base-Base interactions energy: -75.809 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.480 local terms energy: -129.179464 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -4.820 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: 468 Temperature: 0.900000 Total energy: -777.526515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.526515 (E_RNA) where: Base-Base interactions energy: -533.093 where: short stacking energy: -239.346 Base-Backbone interact. energy: -0.867 local terms energy: -243.566777 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -74.118 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -752.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.253620 (E_RNA) where: Base-Base interactions energy: -514.788 where: short stacking energy: -222.643 Base-Backbone interact. energy: -0.469 local terms energy: -236.996999 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -64.081 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -722.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.366138 (E_RNA) where: Base-Base interactions energy: -493.919 where: short stacking energy: -223.693 Base-Backbone interact. energy: -0.148 local terms energy: -228.298598 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -61.924 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -643.150025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.150025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.150025 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -197.087 Base-Backbone interact. energy: 1.273 local terms energy: -220.846024 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -53.445 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.738438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.738438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738438 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -175.855 Base-Backbone interact. energy: -1.094 local terms energy: -186.979985 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -39.307 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -536.793760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793760 (E_RNA) where: Base-Base interactions energy: -349.552 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.122 local terms energy: -187.119267 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -41.775 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -487.106579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106579 (E_RNA) where: Base-Base interactions energy: -308.971 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.902 local terms energy: -177.233319 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -28.867 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -303.979815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.979815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.979815 (E_RNA) where: Base-Base interactions energy: -166.317 where: short stacking energy: -94.082 Base-Backbone interact. energy: 0.294 local terms energy: -137.956358 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -9.073 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -229.245873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.245873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.245873 (E_RNA) where: Base-Base interactions energy: -80.420 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.984 local terms energy: -147.842139 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -6.302 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -207.158805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.158805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.158805 (E_RNA) where: Base-Base interactions energy: -69.791 where: short stacking energy: -62.871 Base-Backbone interact. energy: -1.172 local terms energy: -136.196203 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -4.590 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: 469 Temperature: 0.900000 Total energy: -771.803151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.803151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.803151 (E_RNA) where: Base-Base interactions energy: -523.652 where: short stacking energy: -235.388 Base-Backbone interact. energy: -1.153 local terms energy: -246.998762 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -68.261 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -751.770955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.770955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.770955 (E_RNA) where: Base-Base interactions energy: -507.479 where: short stacking energy: -243.417 Base-Backbone interact. energy: -0.072 local terms energy: -244.220049 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -71.677 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -750.623192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.623192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.623192 (E_RNA) where: Base-Base interactions energy: -521.501 where: short stacking energy: -230.836 Base-Backbone interact. energy: -0.199 local terms energy: -228.922936 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -64.446 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -641.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134965 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -196.216 Base-Backbone interact. energy: 1.404 local terms energy: -225.828610 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -567.220913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220913 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -154.161 Base-Backbone interact. energy: -1.067 local terms energy: -192.973476 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.718 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -523.724248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.724248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.724248 (E_RNA) where: Base-Base interactions energy: -338.997 where: short stacking energy: -164.681 Base-Backbone interact. energy: -1.396 local terms energy: -183.331002 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -39.522 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -444.693450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693450 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -125.140 Base-Backbone interact. energy: -0.180 local terms energy: -182.209563 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -33.050 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -291.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.958546 (E_RNA) where: Base-Base interactions energy: -153.792 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.531 local terms energy: -137.635113 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -0.184 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -213.722681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.722681 (E_RNA) where: Base-Base interactions energy: -81.975 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.318 local terms energy: -131.430331 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -1.918 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -204.508174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.508174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.508174 (E_RNA) where: Base-Base interactions energy: -72.143 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.943 local terms energy: -131.422665 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -8.622 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: 470 Temperature: 0.900000 Total energy: -765.902643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.902643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.902643 (E_RNA) where: Base-Base interactions energy: -526.049 where: short stacking energy: -228.185 Base-Backbone interact. energy: 0.010 local terms energy: -239.864494 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -69.706 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -760.267278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.267278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.267278 (E_RNA) where: Base-Base interactions energy: -523.425 where: short stacking energy: -241.423 Base-Backbone interact. energy: -1.817 local terms energy: -235.025335 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -71.283 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -713.701665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.701665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.701665 (E_RNA) where: Base-Base interactions energy: -486.506 where: short stacking energy: -211.845 Base-Backbone interact. energy: 1.001 local terms energy: -228.197166 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -61.277 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -657.521395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.521395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.521395 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -195.209 Base-Backbone interact. energy: -1.510 local terms energy: -210.287195 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -55.980 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -568.475608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.475608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475608 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -187.900 Base-Backbone interact. energy: -0.556 local terms energy: -188.480108 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -46.268 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -568.680218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680218 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -171.492 Base-Backbone interact. energy: 0.470 local terms energy: -202.519698 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -44.605 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -428.804041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.804041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.804041 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -138.511 Base-Backbone interact. energy: 0.036 local terms energy: -172.956836 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -36.042 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -318.623686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.623686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.623686 (E_RNA) where: Base-Base interactions energy: -161.011 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.349 local terms energy: -157.263674 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -4.596 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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -237.530015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.530015 (E_RNA) where: Base-Base interactions energy: -98.880 where: short stacking energy: -96.715 Base-Backbone interact. energy: 4.122 local terms energy: -142.772788 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -195.470103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.470103 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.845 local terms energy: -117.066165 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: 1.326 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: 471 Temperature: 0.900000 Total energy: -783.652815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.652815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.652815 (E_RNA) where: Base-Base interactions energy: -536.235 where: short stacking energy: -236.860 Base-Backbone interact. energy: -0.134 local terms energy: -247.283801 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -68.882 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -766.078160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.078160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.078160 (E_RNA) where: Base-Base interactions energy: -518.089 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.019 local terms energy: -247.970034 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -65.761 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -722.984169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.984169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.984169 (E_RNA) where: Base-Base interactions energy: -479.073 where: short stacking energy: -221.102 Base-Backbone interact. energy: -1.171 local terms energy: -242.740854 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -69.483 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -649.413635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.413635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.413635 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -197.674 Base-Backbone interact. energy: -2.701 local terms energy: -225.369545 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -52.383 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -578.856302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856302 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.492 local terms energy: -201.870920 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.443 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -564.537395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537395 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -158.408 Base-Backbone interact. energy: -1.481 local terms energy: -196.859131 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -45.908 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -423.285329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.285329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.285329 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -133.869 Base-Backbone interact. energy: -1.634 local terms energy: -178.659640 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -25.502 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -337.315966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.315966 (E_RNA) where: Base-Base interactions energy: -167.615 where: short stacking energy: -105.585 Base-Backbone interact. energy: 2.564 local terms energy: -172.264306 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -18.343 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: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -227.286243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.286243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.286243 (E_RNA) where: Base-Base interactions energy: -92.159 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.888 local terms energy: -134.239197 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -198.971853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.971853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.971853 (E_RNA) where: Base-Base interactions energy: -72.006 where: short stacking energy: -63.356 Base-Backbone interact. energy: 5.609 local terms energy: -132.574772 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -5.362 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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -787.508317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.508317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.508317 (E_RNA) where: Base-Base interactions energy: -533.513 where: short stacking energy: -250.941 Base-Backbone interact. energy: -1.124 local terms energy: -252.871640 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -756.369974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.369974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.369974 (E_RNA) where: Base-Base interactions energy: -527.871 where: short stacking energy: -243.312 Base-Backbone interact. energy: -0.392 local terms energy: -228.107031 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -71.519 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -727.361914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.361914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.361914 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -215.392 Base-Backbone interact. energy: -0.380 local terms energy: -234.861185 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -66.414 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -647.370722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.370722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.370722 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -205.379 Base-Backbone interact. energy: -2.001 local terms energy: -213.432841 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -55.931 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -589.437544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437544 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -191.325 Base-Backbone interact. energy: -0.794 local terms energy: -210.902519 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -48.078 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -557.894409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.894409 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.068 local terms energy: -203.905977 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -43.550 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -436.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.449686 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.886 local terms energy: -169.684083 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -30.140 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -336.657124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.657124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.657124 (E_RNA) where: Base-Base interactions energy: -180.140 where: short stacking energy: -87.875 Base-Backbone interact. energy: 2.219 local terms energy: -158.735567 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -14.601 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -228.193943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.193943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193943 (E_RNA) where: Base-Base interactions energy: -81.469 where: short stacking energy: -68.990 Base-Backbone interact. energy: -1.228 local terms energy: -145.497320 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -8.809 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -200.170062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.170062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.170062 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.701 local terms energy: -134.826310 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -1.081 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -782.346905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.346905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.346905 (E_RNA) where: Base-Base interactions energy: -520.609 where: short stacking energy: -245.952 Base-Backbone interact. energy: -2.116 local terms energy: -259.622118 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -73.448 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: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -748.452073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.452073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.452073 (E_RNA) where: Base-Base interactions energy: -509.651 where: short stacking energy: -225.010 Base-Backbone interact. energy: -0.753 local terms energy: -238.048702 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -69.875 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -723.211702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.211702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211702 (E_RNA) where: Base-Base interactions energy: -495.092 where: short stacking energy: -204.071 Base-Backbone interact. energy: -0.329 local terms energy: -227.791312 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -56.370 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -673.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.804339 (E_RNA) where: Base-Base interactions energy: -451.114 where: short stacking energy: -196.901 Base-Backbone interact. energy: -1.139 local terms energy: -221.550990 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -54.129 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -581.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509041 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -182.081 Base-Backbone interact. energy: 0.763 local terms energy: -204.294641 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -50.420 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -540.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617447 (E_RNA) where: Base-Base interactions energy: -372.288 where: short stacking energy: -160.301 Base-Backbone interact. energy: 1.285 local terms energy: -169.614492 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.329 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -443.639285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.639285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.639285 (E_RNA) where: Base-Base interactions energy: -272.907 where: short stacking energy: -123.817 Base-Backbone interact. energy: -1.371 local terms energy: -169.361632 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -23.070 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -327.642435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642435 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -98.403 Base-Backbone interact. energy: 0.665 local terms energy: -145.363084 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -10.795 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -216.064113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.064113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.064113 (E_RNA) where: Base-Base interactions energy: -81.535 where: short stacking energy: -58.609 Base-Backbone interact. energy: 0.753 local terms energy: -135.282406 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -0.403 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -205.050295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.050295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.050295 (E_RNA) where: Base-Base interactions energy: -74.958 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.541 local terms energy: -129.551170 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: 14.375 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -771.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.965555 (E_RNA) where: Base-Base interactions energy: -510.603 where: short stacking energy: -238.785 Base-Backbone interact. energy: -1.237 local terms energy: -260.124795 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -69.455 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -744.005658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.005658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.005658 (E_RNA) where: Base-Base interactions energy: -512.358 where: short stacking energy: -217.393 Base-Backbone interact. energy: -0.765 local terms energy: -230.883286 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -69.199 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -684.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.608488 (E_RNA) where: Base-Base interactions energy: -454.488 where: short stacking energy: -181.788 Base-Backbone interact. energy: -0.864 local terms energy: -229.256441 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -58.161 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -695.347049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.347049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.347049 (E_RNA) where: Base-Base interactions energy: -479.286 where: short stacking energy: -195.140 Base-Backbone interact. energy: -0.384 local terms energy: -215.676901 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -58.129 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -597.832326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832326 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -197.006 Base-Backbone interact. energy: -0.455 local terms energy: -202.484128 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -52.030 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -520.800413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.800413 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -145.493 Base-Backbone interact. energy: -1.240 local terms energy: -186.383241 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -33.243 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -424.534502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.534502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.534502 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -133.772 Base-Backbone interact. energy: 0.307 local terms energy: -165.487123 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.309 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -305.520891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.520891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.520891 (E_RNA) where: Base-Base interactions energy: -161.338 where: short stacking energy: -86.591 Base-Backbone interact. energy: 1.391 local terms energy: -145.574254 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -4.682 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -224.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.382381 (E_RNA) where: Base-Base interactions energy: -90.601 where: short stacking energy: -67.774 Base-Backbone interact. energy: -0.996 local terms energy: -132.785404 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -220.265203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.265203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265203 (E_RNA) where: Base-Base interactions energy: -92.039 where: short stacking energy: -69.512 Base-Backbone interact. energy: 0.142 local terms energy: -128.367859 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -770.443578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.443578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.443578 (E_RNA) where: Base-Base interactions energy: -519.378 where: short stacking energy: -234.594 Base-Backbone interact. energy: -1.975 local terms energy: -249.090296 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -64.669 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -736.579711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.579711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.579711 (E_RNA) where: Base-Base interactions energy: -496.957 where: short stacking energy: -216.561 Base-Backbone interact. energy: -0.725 local terms energy: -238.897378 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -67.071 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -676.311873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.311873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.311873 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -209.484 Base-Backbone interact. energy: -0.940 local terms energy: -233.949604 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -59.548 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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -693.663694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.663694 (E_RNA) where: Base-Base interactions energy: -471.848 where: short stacking energy: -197.295 Base-Backbone interact. energy: -0.775 local terms energy: -221.040997 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -574.951489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951489 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.718 local terms energy: -205.565218 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -46.604 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -537.256092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.256092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.256092 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -159.233 Base-Backbone interact. energy: 3.676 local terms energy: -174.732147 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -34.835 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -411.345324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.345324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.345324 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -115.764 Base-Backbone interact. energy: -1.966 local terms energy: -162.292393 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -17.199 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -295.856371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.856371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.856371 (E_RNA) where: Base-Base interactions energy: -153.033 where: short stacking energy: -90.655 Base-Backbone interact. energy: -0.673 local terms energy: -142.150714 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -9.282 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -204.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.846719 (E_RNA) where: Base-Base interactions energy: -74.981 where: short stacking energy: -73.335 Base-Backbone interact. energy: -0.824 local terms energy: -129.041700 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -204.544510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.544510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.544510 (E_RNA) where: Base-Base interactions energy: -82.436 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.865 local terms energy: -121.243611 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: 2.274 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -773.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.110282 (E_RNA) where: Base-Base interactions energy: -538.424 where: short stacking energy: -239.965 Base-Backbone interact. energy: 0.604 local terms energy: -235.289499 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -67.549 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -765.098534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.098534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.098534 (E_RNA) where: Base-Base interactions energy: -526.291 where: short stacking energy: -237.539 Base-Backbone interact. energy: -1.363 local terms energy: -237.444869 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -68.360 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -708.366934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.366934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.366934 (E_RNA) where: Base-Base interactions energy: -472.246 where: short stacking energy: -202.776 Base-Backbone interact. energy: -0.615 local terms energy: -235.505655 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -60.141 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -659.967505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.967505 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -187.646 Base-Backbone interact. energy: -2.778 local terms energy: -206.471726 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -52.874 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -588.681620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.681620 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -187.356 Base-Backbone interact. energy: -1.364 local terms energy: -208.141347 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.888 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -502.337501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.337501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337501 (E_RNA) where: Base-Base interactions energy: -349.267 where: short stacking energy: -154.046 Base-Backbone interact. energy: 3.078 local terms energy: -156.148414 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -30.394 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -440.583114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.583114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.583114 (E_RNA) where: Base-Base interactions energy: -280.697 where: short stacking energy: -143.818 Base-Backbone interact. energy: -2.159 local terms energy: -157.727160 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -33.330 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -306.612683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.612683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.612683 (E_RNA) where: Base-Base interactions energy: -144.221 where: short stacking energy: -92.333 Base-Backbone interact. energy: -1.559 local terms energy: -160.832924 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -16.783 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -218.761124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.761124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761124 (E_RNA) where: Base-Base interactions energy: -76.413 where: short stacking energy: -69.114 Base-Backbone interact. energy: 1.351 local terms energy: -143.699143 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -233.523374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.523374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.523374 (E_RNA) where: Base-Base interactions energy: -117.016 where: short stacking energy: -102.299 Base-Backbone interact. energy: 0.467 local terms energy: -116.974980 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -8.556 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: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -776.440789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.440789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.440789 (E_RNA) where: Base-Base interactions energy: -531.957 where: short stacking energy: -235.989 Base-Backbone interact. energy: -0.445 local terms energy: -244.038650 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -66.029 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -753.775094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.775094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.775094 (E_RNA) where: Base-Base interactions energy: -517.403 where: short stacking energy: -226.767 Base-Backbone interact. energy: -0.947 local terms energy: -235.424868 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -66.471 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -723.119758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.119758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.119758 (E_RNA) where: Base-Base interactions energy: -501.096 where: short stacking energy: -210.167 Base-Backbone interact. energy: -1.156 local terms energy: -220.867795 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -59.159 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -641.924211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.924211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.924211 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -188.683 Base-Backbone interact. energy: -1.181 local terms energy: -211.051807 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.555 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -572.007224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007224 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -184.163 Base-Backbone interact. energy: -0.577 local terms energy: -204.545532 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -48.530 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: 477 Temperature: 1.150000 Total energy: -484.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.732586 (E_RNA) where: Base-Base interactions energy: -303.219 where: short stacking energy: -132.278 Base-Backbone interact. energy: -1.155 local terms energy: -180.358133 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -28.191 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -452.843912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.843912 (E_RNA) where: Base-Base interactions energy: -285.373 where: short stacking energy: -125.591 Base-Backbone interact. energy: 1.753 local terms energy: -169.224277 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -24.057 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -292.465799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.465799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.465799 (E_RNA) where: Base-Base interactions energy: -157.386 where: short stacking energy: -97.035 Base-Backbone interact. energy: 0.741 local terms energy: -135.820899 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -7.953 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -233.923146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.923146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.923146 (E_RNA) where: Base-Base interactions energy: -102.052 where: short stacking energy: -97.409 Base-Backbone interact. energy: 2.328 local terms energy: -134.199531 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -211.403710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.403710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.403710 (E_RNA) where: Base-Base interactions energy: -77.371 where: short stacking energy: -61.757 Base-Backbone interact. energy: -0.318 local terms energy: -133.714171 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -1.166 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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -786.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.444223 (E_RNA) where: Base-Base interactions energy: -538.285 where: short stacking energy: -244.263 Base-Backbone interact. energy: 1.761 local terms energy: -249.919835 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -70.392 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -743.494998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.494998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.494998 (E_RNA) where: Base-Base interactions energy: -500.188 where: short stacking energy: -205.072 Base-Backbone interact. energy: -1.048 local terms energy: -242.259375 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -65.032 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -710.903284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.903284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.903284 (E_RNA) where: Base-Base interactions energy: -480.677 where: short stacking energy: -212.914 Base-Backbone interact. energy: -0.606 local terms energy: -229.620763 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -59.649 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -664.552080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.552080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.552080 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -193.741 Base-Backbone interact. energy: -2.995 local terms energy: -216.344174 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -56.855 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -575.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365025 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.518 local terms energy: -185.817793 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -44.091 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: 478 Temperature: 1.150000 Total energy: -455.215283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.215283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215283 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.771 local terms energy: -175.715155 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -28.405 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -484.361548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361548 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -141.676 Base-Backbone interact. energy: -1.339 local terms energy: -175.159905 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -332.016119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016119 (E_RNA) where: Base-Base interactions energy: -168.949 where: short stacking energy: -100.840 Base-Backbone interact. energy: -1.161 local terms energy: -161.906338 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -13.739 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -232.062225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.062225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.062225 (E_RNA) where: Base-Base interactions energy: -106.926 where: short stacking energy: -77.453 Base-Backbone interact. energy: -1.759 local terms energy: -123.376935 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -5.682 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -183.224237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.224237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.224237 (E_RNA) where: Base-Base interactions energy: -63.191 where: short stacking energy: -42.849 Base-Backbone interact. energy: -1.109 local terms energy: -118.925000 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: 9.906 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -771.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.859952 (E_RNA) where: Base-Base interactions energy: -524.537 where: short stacking energy: -228.549 Base-Backbone interact. energy: 1.503 local terms energy: -248.825791 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -67.173 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -744.371075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.371075 (E_RNA) where: Base-Base interactions energy: -505.200 where: short stacking energy: -230.364 Base-Backbone interact. energy: -0.533 local terms energy: -238.638033 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -67.847 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -736.269526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.269526 (E_RNA) where: Base-Base interactions energy: -493.193 where: short stacking energy: -207.493 Base-Backbone interact. energy: -1.823 local terms energy: -241.253021 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -68.277 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -660.515574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.515574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.515574 (E_RNA) where: Base-Base interactions energy: -449.700 where: short stacking energy: -199.755 Base-Backbone interact. energy: -0.855 local terms energy: -209.961237 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -53.017 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -586.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056061 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -160.806 Base-Backbone interact. energy: 0.918 local terms energy: -182.364967 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -40.652 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -530.626258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626258 (E_RNA) where: Base-Base interactions energy: -332.365 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.226 local terms energy: -198.034995 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -43.944 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -461.628180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.628180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.628180 (E_RNA) where: Base-Base interactions energy: -293.604 where: short stacking energy: -126.226 Base-Backbone interact. energy: 0.915 local terms energy: -168.939787 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -13.273 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -323.009676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.009676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.009676 (E_RNA) where: Base-Base interactions energy: -189.857 where: short stacking energy: -95.257 Base-Backbone interact. energy: -1.444 local terms energy: -131.708226 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -15.110 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -242.747077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.747077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.747077 (E_RNA) where: Base-Base interactions energy: -119.859 where: short stacking energy: -81.472 Base-Backbone interact. energy: 0.735 local terms energy: -123.622387 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -196.394278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.394278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.394278 (E_RNA) where: Base-Base interactions energy: -76.208 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.864 local terms energy: -119.323180 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: 3.976 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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -786.458621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.458621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.458621 (E_RNA) where: Base-Base interactions energy: -533.557 where: short stacking energy: -243.111 Base-Backbone interact. energy: -0.824 local terms energy: -252.077852 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -68.478 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -750.536256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.536256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.536256 (E_RNA) where: Base-Base interactions energy: -503.625 where: short stacking energy: -227.571 Base-Backbone interact. energy: -0.125 local terms energy: -246.786062 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -70.095 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -717.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.321431 (E_RNA) where: Base-Base interactions energy: -498.138 where: short stacking energy: -201.105 Base-Backbone interact. energy: -0.660 local terms energy: -218.522809 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -55.586 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -669.222178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.222178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.222178 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -200.454 Base-Backbone interact. energy: -0.196 local terms energy: -223.049757 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -51.826 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -598.179171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179171 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.071 local terms energy: -205.565179 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -48.719 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: 480 Temperature: 1.150000 Total energy: -509.776884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.776884 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -152.722 Base-Backbone interact. energy: -1.710 local terms energy: -198.596321 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -39.315 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -450.616521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.616521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.616521 (E_RNA) where: Base-Base interactions energy: -307.309 where: short stacking energy: -118.895 Base-Backbone interact. energy: 1.284 local terms energy: -144.591911 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -23.741 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -282.540033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.540033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.540033 (E_RNA) where: Base-Base interactions energy: -151.206 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.382 local terms energy: -130.951906 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -2.206 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -305.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.621170 (E_RNA) where: Base-Base interactions energy: -161.936 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.987 local terms energy: -142.698240 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -4.958 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -193.959174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.959174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.959174 (E_RNA) where: Base-Base interactions energy: -62.423 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.146 local terms energy: -131.390663 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: 5.606 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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -772.115936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.115936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.115936 (E_RNA) where: Base-Base interactions energy: -517.848 where: short stacking energy: -235.350 Base-Backbone interact. energy: -0.995 local terms energy: -253.273431 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -70.514 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -752.288217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.288217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.288217 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -225.797 Base-Backbone interact. energy: -0.339 local terms energy: -224.382956 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -67.091 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -728.754745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.754745 (E_RNA) where: Base-Base interactions energy: -505.888 where: short stacking energy: -220.263 Base-Backbone interact. energy: -0.412 local terms energy: -222.455047 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -61.934 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -683.266770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.266770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.266770 (E_RNA) where: Base-Base interactions energy: -464.692 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.019 local terms energy: -218.555899 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -55.101 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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -590.932585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932585 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -172.696 Base-Backbone interact. energy: -1.185 local terms energy: -199.816121 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -42.809 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: 481 Temperature: 1.150000 Total energy: -524.513139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513139 (E_RNA) where: Base-Base interactions energy: -324.412 where: short stacking energy: -159.408 Base-Backbone interact. energy: -1.580 local terms energy: -198.520701 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -39.089 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: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -490.708212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708212 (E_RNA) where: Base-Base interactions energy: -312.362 where: short stacking energy: -141.583 Base-Backbone interact. energy: 0.252 local terms energy: -178.597854 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -33.029 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -329.524662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524662 (E_RNA) where: Base-Base interactions energy: -171.966 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.569 local terms energy: -156.989453 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -5.568 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -301.933297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933297 (E_RNA) where: Base-Base interactions energy: -161.755 where: short stacking energy: -87.516 Base-Backbone interact. energy: -1.391 local terms energy: -138.787795 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -3.787 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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -209.398484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398484 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -42.839 Base-Backbone interact. energy: -1.518 local terms energy: -114.832531 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: 9.592 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -786.357080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.357080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.357080 (E_RNA) where: Base-Base interactions energy: -527.595 where: short stacking energy: -240.326 Base-Backbone interact. energy: -0.696 local terms energy: -258.065480 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -67.240 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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -742.596490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.596490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.596490 (E_RNA) where: Base-Base interactions energy: -507.773 where: short stacking energy: -219.656 Base-Backbone interact. energy: 0.295 local terms energy: -235.118393 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -67.442 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -725.270203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.270203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.270203 (E_RNA) where: Base-Base interactions energy: -503.452 where: short stacking energy: -218.938 Base-Backbone interact. energy: -0.831 local terms energy: -220.987115 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -63.838 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -666.942202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.942202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.942202 (E_RNA) where: Base-Base interactions energy: -455.533 where: short stacking energy: -197.926 Base-Backbone interact. energy: -0.592 local terms energy: -210.816850 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -56.565 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -594.146787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146787 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.304 local terms energy: -198.059253 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -53.422 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: 482 Temperature: 1.150000 Total energy: -516.276570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276570 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -143.831 Base-Backbone interact. energy: -1.174 local terms energy: -182.702183 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -42.314 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -490.593831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.593831 (E_RNA) where: Base-Base interactions energy: -297.530 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.304 local terms energy: -192.759586 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -35.533 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: 482 Temperature: 1.250000 Total energy: -351.963547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.963547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.963547 (E_RNA) where: Base-Base interactions energy: -203.308 where: short stacking energy: -94.445 Base-Backbone interact. energy: -1.833 local terms energy: -146.822486 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -7.041 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -283.493055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.493055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.493055 (E_RNA) where: Base-Base interactions energy: -146.992 where: short stacking energy: -97.224 Base-Backbone interact. energy: 1.561 local terms energy: -138.061143 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -215.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352143 (E_RNA) where: Base-Base interactions energy: -94.315 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.211 local terms energy: -120.825705 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: 13.082 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: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -793.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.785363 (E_RNA) where: Base-Base interactions energy: -538.099 where: short stacking energy: -233.838 Base-Backbone interact. energy: -0.538 local terms energy: -255.147974 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -65.941 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -720.929997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.929997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.929997 (E_RNA) where: Base-Base interactions energy: -490.243 where: short stacking energy: -214.874 Base-Backbone interact. energy: -0.864 local terms energy: -229.822647 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -59.745 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -727.554800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.554800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.554800 (E_RNA) where: Base-Base interactions energy: -507.147 where: short stacking energy: -200.788 Base-Backbone interact. energy: -0.882 local terms energy: -219.525865 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -58.116 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -681.799131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.799131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.799131 (E_RNA) where: Base-Base interactions energy: -465.583 where: short stacking energy: -195.980 Base-Backbone interact. energy: -0.379 local terms energy: -215.837254 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -57.559 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -594.193906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193906 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.033 local terms energy: -213.275827 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -48.368 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: 483 Temperature: 1.150000 Total energy: -519.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923337 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -164.829 Base-Backbone interact. energy: 1.606 local terms energy: -190.655198 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -38.729 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -488.697528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.697528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.697528 (E_RNA) where: Base-Base interactions energy: -298.513 where: short stacking energy: -149.751 Base-Backbone interact. energy: 0.024 local terms energy: -190.208710 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -35.348 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: 483 Temperature: 1.250000 Total energy: -344.769721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.769721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.769721 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.937 local terms energy: -154.630224 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -222.957515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.957515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.957515 (E_RNA) where: Base-Base interactions energy: -83.782 where: short stacking energy: -76.711 Base-Backbone interact. energy: 0.488 local terms energy: -139.663343 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -3.752 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -214.168317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.168317 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -60.914 Base-Backbone interact. energy: 0.806 local terms energy: -135.190412 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -0.716 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) out arg RESULTS//1/IDI2-AS1_SIRT1-0e91a22b_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -797.527736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.527736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.527736 (E_RNA) where: Base-Base interactions energy: -543.225 where: short stacking energy: -233.671 Base-Backbone interact. energy: -3.041 local terms energy: -251.262212 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -65.190 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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -741.361406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.361406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.361406 (E_RNA) where: Base-Base interactions energy: -502.839 where: short stacking energy: -214.637 Base-Backbone interact. energy: -0.019 local terms energy: -238.503763 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -66.368 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -707.758379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.758379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.758379 (E_RNA) where: Base-Base interactions energy: -484.540 where: short stacking energy: -221.985 Base-Backbone interact. energy: -2.494 local terms energy: -220.724519 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -62.250 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: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -714.749445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.749445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.749445 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -204.840 Base-Backbone interact. energy: 0.544 local terms energy: -221.149155 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -56.449 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -597.448410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.448410 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.748 local terms energy: -204.546324 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.513 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: 484 Temperature: 1.150000 Total energy: -514.064040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.064040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064040 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -158.156 Base-Backbone interact. energy: -1.425 local terms energy: -175.411444 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -27.436 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -478.181127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.181127 (E_RNA) where: Base-Base interactions energy: -306.473 where: short stacking energy: -136.470 Base-Backbone interact. energy: -1.035 local terms energy: -170.672949 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.154 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: 484 Temperature: 1.250000 Total energy: -357.881978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.881978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.881978 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.828 local terms energy: -164.903160 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -20.155 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -210.263858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.263858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263858 (E_RNA) where: Base-Base interactions energy: -73.768 where: short stacking energy: -70.611 Base-Backbone interact. energy: 0.590 local terms energy: -137.085050 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -4.236 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: 484 Temperature: 1.350000 Total energy: -213.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.981880 (E_RNA) where: Base-Base interactions energy: -78.971 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.271 local terms energy: -134.739598 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -6.302 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) DONE DONE DONE DONE